Natural Product: ENC005921

NPs Basic Information

Download MOL File
Name
1R,3R,6S,7R,10S-7-isopropyl-4,10-dimethylbicyclo[4.4.0]dec-4-en-3,10-diol
Molecular Formula C20H30O2
IUPAC Name*
7-hydroxy-4,9,14,15,15-pentamethyltetracyclo[10.3.1.01,10.05,8]hexadec-4-en-12-one
SMILES
CC1=C2C(O)CC2(C)C2CC3C(=O)CC(C)C2(CC1)C3(C)C
InChI
InChI=1S/C20H30O2/c1-11-6-7-20-12(2)8-14(21)13(18(20,3)4)9-16(20)19(5)10-15(22)17(11)19/h12-13,15-16,22H,6-10H2,1-5H3/t12-,13-,15+,16+,19+,20?/m0/s1
InChIKey
SBZYGPIAACDONF-COTFQTRDSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Alcohols and polyols
          • Direct Parent: Cyclic alcohols and deriv

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: 302.46 ALogp: 4.1
HBD: 1 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 4
Heavy Atoms: 22 QED Weighted: 0.657

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.799 MDCK Permeability: 0.00002030
Pgp-inhibitor: 0.028 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.156
30% Bioavailability (F30%): 0.016

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.985 Plasma Protein Binding (PPB): 88.90%
Volume Distribution (VD): 1.101 Fu: 8.75%

ADMET: Metabolism

CYP1A2-inhibitor: 0.022 CYP1A2-substrate: 0.372
CYP2C19-inhibitor: 0.078 CYP2C19-substrate: 0.919
CYP2C9-inhibitor: 0.16 CYP2C9-substrate: 0.71
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.437
CYP3A4-inhibitor: 0.156 CYP3A4-substrate: 0.364

ADMET: Excretion

Clearance (CL): 15.714 Half-life (T1/2): 0.055

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.28
Drug-inuced Liver Injury (DILI): 0.046 AMES Toxicity: 0.024
Rat Oral Acute Toxicity: 0.704 Maximum Recommended Daily Dose: 0.435
Skin Sensitization: 0.032 Carcinogencity: 0.206
Eye Corrosion: 0.003 Eye Irritation: 0.041
Respiratory Toxicity: 0.555
*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.