Natural Product: ENC002686

NPs Basic Information

Download MOL File
Name
Abiesatrine J
Molecular Formula C30H46O4
IUPAC Name*
(E,6R)-6-[(1S,4R,5R,8S,9S,12S,13R)-13-(2-carboxyethyl)-4,8-dimethyl-12-prop-1-en-2-yl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]-2-methylhept-2-enoic acid
SMILES
C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(=C)C)C)C
InChI
InChI=1S/C30H46O4/c1-19(2)22-10-11-24-28(6)14-12-23(20(3)8-7-9-21(4)26(33)34)27(28,5)16-17-30(24)18-29(22,30)15-13-25(31)32/h9,20,22-24H,1,7-8,10-18H2,2-6H3,(H,31,32)(H,33,34)/b21-9+/t20-,22+,23-,24+,27-,28+,29-,30+/m1/s1
InChIKey
NJFOSFIPGRXARF-YNPQANPXSA-N
Synonyms
Abiesatrine J; 39111-07-4; J3.589.947B; 3,4-Seco-5alpha-cycloartane-4(28),24-diene-3,26-dioic acid
CAS NA
PubChem CID 46242050
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: Triterpenoids
          • Direct Parent: Triterpenoids

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: 470.7 ALogp: 8.5
HBD: 2 HBA: 4
Rotatable Bonds: 9 Lipinski's rule of five: Rejected
Polar Surface Area: 74.6 Aromatic Rings: 4
Heavy Atoms: 34 QED Weighted: 0.267

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.787 MDCK Permeability: 0.00000345
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.618

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.251 Plasma Protein Binding (PPB): 98.32%
Volume Distribution (VD): 0.585 Fu: 3.78%

ADMET: Metabolism

CYP1A2-inhibitor: 0.01 CYP1A2-substrate: 0.323
CYP2C19-inhibitor: 0.011 CYP2C19-substrate: 0.549
CYP2C9-inhibitor: 0.073 CYP2C9-substrate: 0.892
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.156
CYP3A4-inhibitor: 0.267 CYP3A4-substrate: 0.075

ADMET: Excretion

Clearance (CL): 1.564 Half-life (T1/2): 0.472

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.537
Drug-inuced Liver Injury (DILI): 0.027 AMES Toxicity: 0.002
Rat Oral Acute Toxicity: 0.228 Maximum Recommended Daily Dose: 0.301
Skin Sensitization: 0.687 Carcinogencity: 0.458
Eye Corrosion: 0.074 Eye Irritation: 0.055
Respiratory Toxicity: 0.912
*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
ENC001582 0.399 D0X7XG 0.317
ENC002119 0.373 D0M4WA 0.308
ENC001745 0.347 D0G3SH 0.300
ENC005285 0.336 D03ZTE 0.300
ENC005048 0.331 D0OR2L 0.286
ENC002075 0.328 D00AEQ 0.281
ENC005284 0.326 D08TEJ 0.255
ENC001478 0.317 D0I2SD 0.250
ENC005283 0.307 D05RXI 0.242
ENC006069 0.306 D0Y7LD 0.241
*Note: the compound similarity was calculated by RDKIT.