Natural Product: ENC005686

NPs Basic Information

Download MOL File
Name
bipolarisorokin H
Molecular Formula C17H24O3
IUPAC Name*
3-(6-formyl-1,7-dimethyl-4-propan-2-yl-8-bicyclo[3.2.1]oct-6-enyl)prop-2-enoicacid
SMILES
CC1=C(C=O)C2C(C(C)C)CCC1(C)C2C=CC(=O)O
InChI
InChI=1S/C17H24O3/c1-10(2)12-7-8-17(4)11(3)13(9-18)16(12)14(17)5-6-15(19)20/h5-6,9-10,12,14,16H,7-8H2,1-4H3,(H,19,20)/b6-5+/t12-,14+,16-,17+/m1/s1
InChIKey
AWHMDLAWUMJQNJ-FRBCAHLNSA-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: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Sesquiterpenoids

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: 276.38 ALogp: 3.5
HBD: 1 HBA: 2
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 54.4 Aromatic Rings: 2
Heavy Atoms: 20 QED Weighted: 0.618

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.954 MDCK Permeability: 0.00001740
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.33 Plasma Protein Binding (PPB): 90.42%
Volume Distribution (VD): 0.509 Fu: 4.70%

ADMET: Metabolism

CYP1A2-inhibitor: 0.022 CYP1A2-substrate: 0.351
CYP2C19-inhibitor: 0.02 CYP2C19-substrate: 0.879
CYP2C9-inhibitor: 0.035 CYP2C9-substrate: 0.962
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.131
CYP3A4-inhibitor: 0.147 CYP3A4-substrate: 0.366

ADMET: Excretion

Clearance (CL): 5.004 Half-life (T1/2): 0.596

ADMET: Toxicity

hERG Blockers: 0.001 Human Hepatotoxicity (H-HT): 0.069
Drug-inuced Liver Injury (DILI): 0.511 AMES Toxicity: 0.034
Rat Oral Acute Toxicity: 0.357 Maximum Recommended Daily Dose: 0.062
Skin Sensitization: 0.11 Carcinogencity: 0.88
Eye Corrosion: 0.65 Eye Irritation: 0.126
Respiratory Toxicity: 0.984
*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.