IMPPAT Phytochemical information: 
Mangicrocin
Mangicrocin
Summary

SMILES: OCC1OC(OC(=O)/C(=C\C=C\C(=C\C=C\C=C(\C=C/C=C(/OC(=O)CC2OC(C(C(C2O)O)O)c2c(O)cc3c(c2O)c(=O)c2c(o3)cc(c(c2)O)O)\C)/C)\C)/C)C(C(C1O)O)O
InChI: InChI=1S/C45H50O19/c1-20(11-7-13-22(3)44(59)64-45-42(58)40(56)37(53)31(19-46)63-45)9-5-6-10-21(2)12-8-14-23(4)60-32(50)18-30-36(52)39(55)41(57)43(62-30)33-27(49)17-29-34(38(33)54)35(51)24-15-25(47)26(48)16-28(24)61-29/h5-17,30-31,36-37,39-43,45-49,52-58H,18-19H2,1-4H3/b6-5+,11-7+,12-8-,20-9+,21-10+,22-13-,23-14+
InChIKey: AGKNAOPKRCPHOJ-DFVWWCASSA-N
DeepSMILES: OCCOCOC=O)/C=C\C=C\C=C\C=C\C=C\C=C/C=C/OC=O)CCOCCCC6O))O))O))ccO)cccc6O))c=O)cco6)cccc6)O))O)))))))))))))))))\C)))))/C))))))\C)))))/C))))CCC6O))O))O
Scaffold Graph/Node/Bond level: O=C(C=CC=CC=CC=CC=CC=CC=COC(=O)CC1CCCC(c2ccc3oc4ccccc4c(=O)c3c2)O1)OC1CCCCO1
Scaffold Graph/Node level: OC(CC1CCCC(C2CCC3OC4CCCCC4C(O)C3C2)O1)OCCCCCCCCCCCCCCC(O)OC1CCCCO1
Scaffold Graph level: CC(CCCCCCCCCCCCCCCC(C)CC1CCCC(C2CCC3CC4CCCCC4C(C)C3C2)C1)CC1CCCCC1
Functional groups: CO; COC(OC(=O)/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C/C=C(\C)OC(C)=O)C; COC; cO; c=O; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Diterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Diterpenoids
NP Classifier Class: Phytane diterpenoids
Synonymous chemical names:
mangicrocin
External chemical identifiers:
CID:CID_131751516; ChEBI:CHEBI:168926
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Mangicrocin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 894.88
Log P RDKit 1.98
Topological polar surface area (Å2) RDKit 323.8
Number of hydrogen bond acceptors RDKit 19
Number of hydrogen bond donors RDKit 11
Number of carbon atoms RDKit 45
Number of heavy atoms RDKit 64
Number of heteroatoms RDKit 19
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 10
Stereochemical complexity RDKit 0.22
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 29
Number of sp3 hybridized carbon atoms RDKit 16
Shape complexity RDKit 0.36
Number of rotatable bonds RDKit 15
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 3
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Mangicrocin
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 3
Lipinski’s rule of 5 RDKit Failed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.03
Mangicrocin
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.86
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No