Natural Product: ENC001070

NPs Basic Information

Download MOL File
Name
Pimara-8(14),15-diene
Molecular Formula C20H32
IUPAC Name*
(4aS,4bS,7S,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene
SMILES
C[C@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C=C
InChI
InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19+,20+/m0/s1
InChIKey
XDSYKASBVOZOAG-RAUXBKROSA-N
Synonyms
Pimaradiene; Pimara-8(14),15-diene; 1686-61-9; 8(14),15-sandaracopimaradiene; sandaracopimara-8(14),15-diene; [4aS-(4aalpha,4bbeta,7beta,10abeta)]-7-ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,1,4a,7-tetramethylphenanthrene; C06086; CHEBI:8210; DTXSID701319108; (4aS,4bS,7S,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene; 13-Vinyl-16,17-dinorabieta-8(14)-ene; Q27107957
CAS 1686-61-9
PubChem CID 440909
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Diterpenoids
          • Direct Parent: Diterpenoids

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: 272.5 ALogp: 7.0
HBD: 0 HBA: 0
Rotatable Bonds: 1 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 3
Heavy Atoms: 20 QED Weighted: 0.501

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.553 MDCK Permeability: 0.00001530
Pgp-inhibitor: 0.72 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.996
30% Bioavailability (F30%): 0.979

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.029 Plasma Protein Binding (PPB): 96.42%
Volume Distribution (VD): 1.084 Fu: 3.55%

ADMET: Metabolism

CYP1A2-inhibitor: 0.222 CYP1A2-substrate: 0.381
CYP2C19-inhibitor: 0.379 CYP2C19-substrate: 0.819
CYP2C9-inhibitor: 0.476 CYP2C9-substrate: 0.22
CYP2D6-inhibitor: 0.648 CYP2D6-substrate: 0.122
CYP3A4-inhibitor: 0.958 CYP3A4-substrate: 0.61

ADMET: Excretion

Clearance (CL): 5.475 Half-life (T1/2): 0.047

ADMET: Toxicity

hERG Blockers: 0.032 Human Hepatotoxicity (H-HT): 0.305
Drug-inuced Liver Injury (DILI): 0.034 AMES Toxicity: 0.002
Rat Oral Acute Toxicity: 0.212 Maximum Recommended Daily Dose: 0.904
Skin Sensitization: 0.173 Carcinogencity: 0.457
Eye Corrosion: 0.911 Eye Irritation: 0.773
Respiratory Toxicity: 0.752
*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.