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

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC002266 0.514 D0Z1XD 0.289
ENC001452 0.465 D0I2SD 0.268
ENC000956 0.463 D0SC8F 0.264
ENC003102 0.442 D0L2LS 0.263
ENC003145 0.442 D0U3GL 0.261
ENC002923 0.437 D0Q6NZ 0.260
ENC002141 0.434 D08QKJ 0.255
ENC000946 0.430 D04GJN 0.255
ENC002608 0.430 D06XMU 0.253
ENC002041 0.417 D0G8BV 0.253
*Note: the compound similarity was calculated by RDKIT.