Natural Product: ENC002133

NPs Basic Information

Download MOL File
Name
Tetrahydrobisvertinolone
Molecular Formula C28H36O9
IUPAC Name*
(4S,4aR,5aS,9aR,9bR)-2,9-bis[(E)-hex-4-enoyl]-1,4,4a,6,8-pentahydroxy-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3-one
SMILES
C/C=C/CCC(=O)C1=C(C(=C([C@@]2([C@H]1[C@@]3(C(=C(C(=O)[C@]([C@@]3(O2)O)(C)O)C(=O)CC/C=C/C)O)C)C)O)C)O
InChI
InChI=1S/C28H36O9/c1-7-9-11-13-16(29)18-20(31)15(3)22(32)26(5)21(18)25(4)23(33)19(17(30)14-12-10-8-2)24(34)27(6,35)28(25,36)37-26/h7-10,21,31-33,35-36H,11-14H2,1-6H3/b9-7+,10-8+/t21-,25-,26+,27+,28-/m1/s1
InChIKey
FEQQKMZNFKCWST-QCNVSJCTSA-N
Synonyms
Tetrahydrobisvertinolone
CAS NA
PubChem CID 11272310
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Cyclohexenones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 516.6 ALogp: 1.9
HBD: 5 HBA: 9
Rotatable Bonds: 8 Lipinski's rule of five: Rejected
Polar Surface Area: 162.0 Aromatic Rings: 3
Heavy Atoms: 37 QED Weighted: 0.232

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.403 MDCK Permeability: 0.00005610
Pgp-inhibitor: 0.457 Pgp-substrate: 0.957
Human Intestinal Absorption (HIA): 0.037 20% Bioavailability (F20%): 0.592
30% Bioavailability (F30%): 0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.028 Plasma Protein Binding (PPB): 76.87%
Volume Distribution (VD): 0.749 Fu: 9.79%

ADMET: Metabolism

CYP1A2-inhibitor: 0.001 CYP1A2-substrate: 0.678
CYP2C19-inhibitor: 0.013 CYP2C19-substrate: 0.729
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.017
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.03
CYP3A4-inhibitor: 0.708 CYP3A4-substrate: 0.812

ADMET: Excretion

Clearance (CL): 5.851 Half-life (T1/2): 0.225

ADMET: Toxicity

hERG Blockers: 0.002 Human Hepatotoxicity (H-HT): 0.127
Drug-inuced Liver Injury (DILI): 0.932 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 1 Maximum Recommended Daily Dose: 0.09
Skin Sensitization: 0.069 Carcinogencity: 0.464
Eye Corrosion: 0.647 Eye Irritation: 0.09
Respiratory Toxicity: 0.954
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.