IMPPAT Phytochemical information: 
Fulvoplumierin

Fulvoplumierin
Summary

SMILES: C/C=C/C=C/1\C=Cc2c1c(=O)occ2C(=O)OC
InChI: InChI=1S/C14H12O4/c1-3-4-5-9-6-7-10-11(13(15)17-2)8-18-14(16)12(9)10/h3-8H,1-2H3/b4-3+,9-5+
InChIKey: RFUJEBHESHKXKW-PRKJJMSOSA-N
DeepSMILES: C/C=C/C=C\C=Ccc\5c=O)occ6C=O)OC
Scaffold Graph/Node/Bond level: C=C1C=Cc2ccoc(=O)c21
Scaffold Graph/Node level: CC1CCC2CCOC(O)C12
Scaffold Graph level: CC1CCCC2CCC(C)C12
Functional groups: C/C=C/C=C1\C=Ccc1; c=O; coc; cC(=O)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Pyrans
ClassyFire Subclass: Pyranones and derivatives
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Monoterpenoids
NP Classifier Class: Iridoids monoterpenoids
Synonymous chemical names:
Fulvoplumierin, fulvoplumierin, pigment 5'-carbomethoxy-3',4',1,2-cumalino-ω-propenylfulvene (fulvoplumierin)
External chemical identifiers:
CID:CID_5281541; ChEMBL:CHEMBL445545; ChEBI:CHEBI:5188; ZINC:ZINC000001531581; FDASRS:88W5O194BU; SureChEMBL:SCHEMBL436269
Chemical structure download


Fulvoplumierin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 244.25
Log P RDKit 2.41
Topological polar surface area (Å2) RDKit 56.51
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 14
Number of heavy atoms RDKit 18
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 12
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.14
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2


Fulvoplumierin
Drug-likeness
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 Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.749487


Fulvoplumierin
ADME 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 Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.60
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No


Fulvoplumierin
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_000830ENSG00000105486LIG13978BindingDB, NPASS