IMPPAT Phytochemical information: 
Forskolin
Forskolin
Summary

SMILES: C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)O)O
InChI: InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
InChIKey: OHCQJHSOBUTRHG-KGGHGJDLSA-N
DeepSMILES: C=C[C@@]C)CC=O)[C@][C@@]O6)C)[C@@H]OC=O)C)))[C@H][C@@H][C@]6C)[C@@H]O)CCC6C)C)))))))O))))O
Scaffold Graph/Node/Bond level: O=C1CCOC2CCC3CCCCC3C12
Scaffold Graph/Node level: OC1CCOC2CCC3CCCCC3C12
Scaffold Graph level: CC1CCCC2CCC3CCCCC3C12
Functional groups: C=CC; CC(=O)OC; CC(C)=O; CO; COC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Triterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Diterpenoids
NP Classifier Class: Labdane diterpenoids
Synonymous chemical names:
coleonol, forskolin, forskolin (coleonol)
External chemical identifiers:
CID:47936; ChEMBL:CHEMBL52606; ChEBI:42471; ZINC:ZINC000003977779; FDASRS:1F7A44V6OU; SureChEMBL:SCHEMBL4928; MolPort-002-493-717
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Forskolin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 0
Log P RDKit 0
Topological polar surface area (Å2) RDKit
Number of hydrogen bond acceptors RDKit
Number of hydrogen bond donors RDKit
Number of carbon atoms RDKit
Number of heavy atoms RDKit
Number of heteroatoms RDKit
Number of nitrogen atoms RDKit
Number of sulfur atoms RDKit
Number of chiral carbon atoms RDKit
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit
Number of sp2 hybridized carbon atoms RDKit
Number of sp3 hybridized carbon atoms RDKit
Shape complexity RDKit
Number of rotatable bonds RDKit
Number of aliphatic carbocycles RDKit
Number of aliphatic heterocycles RDKit
Number of aliphatic rings RDKit
Number of aromatic carbocycles RDKit
Number of aromatic heterocycles RDKit
Number of aromatic rings RDKit
Total number of rings RDKit
Number of saturated carbocycles RDKit
Number of saturated heterocycles RDKit
Number of saturated rings RDKit
Number of Smallest Set of Smallest Rings (SSSR) RDKit
Forskolin
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.4672
Forskolin
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -8.09
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 1.0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME Yes
Forskolin
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000003084CFTR911
ENSP00000006053CX3CL1786
ENSP00000158166CAMKK1786
ENSP00000199280AQP2848
ENSP00000216117HMOX1815
ENSP00000216780PCK2840
ENSP00000220809PLAT786
ENSP00000222157FGF21800
ENSP00000223095SERPINE1817
ENSP00000228606CYP27B1814
ENSP00000231751LTF818
ENSP00000235382RGS2818
ENSP00000239849TNFSF11800
ENSP00000239938EGR1851
ENSP00000241014MAPK8IP1800
ENSP00000242480EGR2848
ENSP00000243786INHA800
ENSP00000246012CST8845
ENSP00000254235ADCY7780
ENSP00000255224SYT4786
ENSP00000257776MRAP2800
ENSP00000258743IL6829
ENSP00000260270FDX1800
ENSP00000260433CYP19A1893
ENSP00000262345IL12RB2800
ENSP00000262999UCP1818
ENSP00000263102CCDC6835
ENSP00000264162LCT800
ENSP00000264832ICAM1817
ENSP00000265171EGF872
ENSP00000265643GAL822
ENSP00000265724ABCB1800
ENSP00000267377SSTR1828
ENSP00000267843FGF7814
ENSP00000268053CYP11A1904
ENSP00000269305TP53822
ENSP00000270162SIK1856
ENSP00000270202AKT1841
ENSP00000272190REN823
ENSP00000272298CALM2884
ENSP00000274368CRHBP833
ENSP00000275525IGFBP1800
ENSP00000276414GNRH1825
ENSP00000276571CRH850
ENSP00000278379SLC1A2800
ENSP00000280614CCRN4L800
ENSP00000282091PTH900
ENSP00000282096828
ENSP00000283916TMPRSS11D786
ENSP00000284000CEBPG786
ENSP00000284984ADAMTS1800
ENSP00000286355ADCY8731
ENSP00000297323ADCY1985
ENSP00000297494NOS3816
ENSP00000297991AQP3806
ENSP00000301464IGFBP6800
ENSP00000302150PRL831
ENSP00000302665IGF1837
ENSP00000304133SCG2818
ENSP00000304283RAC3871
ENSP00000305372ADRB2976
ENSP00000306245FOS876
ENSP00000307786CYCS831
ENSP00000308541F2786
ENSP00000311005MAPK7816
ENSP00000311032CASP3824
ENSP00000311405ADCY6822
ENSP00000312029UCP2800
ENSP00000312126ADCY4741
ENSP00000314420PER1826
ENSP00000316329SCD5786
ENSP00000316786HSD11B2786
ENSP00000318057EGR3711
ENSP00000320180GHRHR816
ENSP00000320209CIDEA800
ENSP00000321106TAC1834
ENSP00000324248PENK844
ENSP00000324270OXTR818
ENSP00000325120PGR815
ENSP00000325136HADHB800
ENSP00000333821MC2R859
ENSP00000334051GNAL741
ENSP00000337459NOS1786
ENSP00000337701PNPLA2819
ENSP00000338018HIF1A850
ENSP00000340944PTPN11800
ENSP00000342356OSTN834
ENSP00000342952ADCY2997
ENSP00000344479NR4A2848
ENSP00000346032ANXA2800
ENSP00000346839FN1823
ENSP00000348069SREBF1786
ENSP00000348461RAC1871
ENSP00000349467CALM1885
ENSP00000349616ADIPOR2800
ENSP00000350198SSTR2828
ENSP00000351410PRKAR1A871
ENSP00000351957PDE3A831
ENSP00000353344ETS2800
ENSP00000353415PRKAR1B857
ENSP00000353427NR4A1853
ENSP00000355896TGFB2802
ENSP00000356213VIP876
ENSP00000356438PTGS2823
ENSP00000356825ADCY10862
ENSP00000357255BGLAP817
ENSP00000358323TXNIP800
ENSP00000358786KCNA10800
ENSP00000358903CYP17A1873
ENSP00000359380SCD929
ENSP00000360141GNAS978
ENSP00000360266JUN847
ENSP00000361125VEGFA822
ENSP00000361405MMP9800
ENSP00000361668EDN2823
ENSP00000362690NR5A1830
ENSP00000363092PRKG1908
ENSP00000365016IRS2800
ENSP00000367207MYC829
ENSP00000369927AKR1C3800
ENSP00000370227AREGB800
ENSP00000370473IGFBP3800
ENSP00000379213PTHLH837
ENSP00000382659TRPV1819
ENSP00000385806KCNMA1815
ENSP00000387662GCG877
ENSP00000387699CREB1926
ENSP00000391826IGF2816
ENSP00000394624OPRM1898
ENSP00000400175RHOA829
ENSP00000408631CIDEC800
ENSP00000411658ADCYAP1840
ENSP00000414303BDNF874
ENSP00000419361ADCY5956
ENSP00000419945ERVW-1818
ENSP00000423660SH3TC2800
ENSP00000459962819
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.