Natural Product: ENC003210

NPs Basic Information

Download MOL File
Name
2-[(3Z,7Z,12Z)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,12,16-tetraenyl]propyl acetate
Molecular Formula C27H40O5
IUPAC Name*
2-[(3Z,7Z,12Z)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,12,16-tetraenyl]propyl acetate
SMILES
C/C/1=C/CC/C(=C\CC2(C(C/C=C(\C(CC1)O)/C)C(=C(C2=O)O)C(C)COC(=O)C)C)/C
InChI
InChI=1S/C27H40O5/c1-17-8-7-9-18(2)14-15-27(6)22(12-11-19(3)23(29)13-10-17)24(25(30)26(27)31)20(4)16-32-21(5)28/h8,11,14,20,22-23,29-30H,7,9-10,12-13,15-16H2,1-6H3/b17-8-,18-14-,19-11-
InChIKey
VRGWBRLULZUWAJ-JFRLOPJASA-N
Synonyms
FUSAPROLIFERIN
CAS NA
PubChem CID 101926417
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Carboxylic acid derivativ
          • Direct Parent: Carboxylic acid esters

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: 444.6 ALogp: 3.5
HBD: 2 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 83.8 Aromatic Rings: 2
Heavy Atoms: 32 QED Weighted: 0.419

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.737 MDCK Permeability: 0.00002420
Pgp-inhibitor: 0.985 Pgp-substrate: 0.18
Human Intestinal Absorption (HIA): 0.821 20% Bioavailability (F20%): 0.97
30% Bioavailability (F30%): 0.967

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.952 Plasma Protein Binding (PPB): 92.82%
Volume Distribution (VD): 0.728 Fu: 7.94%

ADMET: Metabolism

CYP1A2-inhibitor: 0.031 CYP1A2-substrate: 0.388
CYP2C19-inhibitor: 0.169 CYP2C19-substrate: 0.842
CYP2C9-inhibitor: 0.347 CYP2C9-substrate: 0.476
CYP2D6-inhibitor: 0.019 CYP2D6-substrate: 0.395
CYP3A4-inhibitor: 0.807 CYP3A4-substrate: 0.528

ADMET: Excretion

Clearance (CL): 2.383 Half-life (T1/2): 0.7

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.38
Drug-inuced Liver Injury (DILI): 0.274 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.311 Maximum Recommended Daily Dose: 0.89
Skin Sensitization: 0.663 Carcinogencity: 0.837
Eye Corrosion: 0.003 Eye Irritation: 0.011
Respiratory Toxicity: 0.11
*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
ENC005683 0.842 D02CNR 0.273
ENC002974 0.802 D0X4RS 0.250
ENC003560 0.802 D09WYX 0.243
ENC001882 0.802 D04GJN 0.242
ENC006130 0.644 D02CJX 0.238
ENC005684 0.537 D0V4WD 0.232
ENC005685 0.532 D0V2JK 0.231
ENC004109 0.532 D04ATM 0.230
ENC004376 0.491 D01CKY 0.230
ENC003799 0.381 D0T7ZQ 0.228
*Note: the compound similarity was calculated by RDKIT.