Natural Product: ENC005457

NPs Basic Information

Download MOL File
Name
bipolenin E
Molecular Formula C30H46O3
IUPAC Name*
8-methyl-7-methylidene-5-[(8-methyl-7-methylidene-11-propan-2-yl-4-oxatricyclo[4.4.0.02,8]decan-5-yl)oxy]-11-propan-2-yl-4-oxatricyclo[4.4.0.02,8]decane
SMILES
C=C1C2C(OC3OCC4C5C(C(C)C)CCC4(C)C(=C)C35)OCC3C2C(C(C)C)CCC13C
InChI
InChI=1S/C30H46O3/c1-15(2)19-9-11-29(7)17(5)23-25(19)21(29)13-31-27(23)33-28-24-18(6)30(8)12-10-20(16(3)4)26(24)22(30)14-32-28/h15-16,19-28H,5-6,9-14H2,1-4,7-8H3/t19-,20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+/m1/s1
InChIKey
LHZNEOPIRSAFPQ-GYJWKJBHSA-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

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: 454.7 ALogp: 6.7
HBD: 0 HBA: 3
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 27.7 Aromatic Rings: 6
Heavy Atoms: 33 QED Weighted: 0.446

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.927 MDCK Permeability: 0.00002070
Pgp-inhibitor: 0.259 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.494

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.354 Plasma Protein Binding (PPB): 97.48%
Volume Distribution (VD): 2.523 Fu: 2.83%

ADMET: Metabolism

CYP1A2-inhibitor: 0.005 CYP1A2-substrate: 0.714
CYP2C19-inhibitor: 0.04 CYP2C19-substrate: 0.97
CYP2C9-inhibitor: 0.077 CYP2C9-substrate: 0.025
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.159
CYP3A4-inhibitor: 0.162 CYP3A4-substrate: 0.806

ADMET: Excretion

Clearance (CL): 3.802 Half-life (T1/2): 0.001

ADMET: Toxicity

hERG Blockers: 0.056 Human Hepatotoxicity (H-HT): 0.161
Drug-inuced Liver Injury (DILI): 0.073 AMES Toxicity: 0.092
Rat Oral Acute Toxicity: 0.911 Maximum Recommended Daily Dose: 0.716
Skin Sensitization: 0.012 Carcinogencity: 0.074
Eye Corrosion: 0.003 Eye Irritation: 0.015
Respiratory Toxicity: 0.652
*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
ENC005456 0.474 D0Y7LD 0.252
ENC001878 0.412 D0K0EK 0.230
ENC001293 0.364 D0M4WA 0.218
ENC004835 0.343 D0B4RU 0.211
ENC002277 0.343 D0G8BV 0.211
ENC005681 0.322 D0G5CF 0.210
ENC005682 0.318 D0Z4ZT 0.209
ENC000976 0.288 D03ZTE 0.209
ENC001140 0.282 D0G3SH 0.209
ENC002553 0.282 D06CNP 0.208
*Note: the compound similarity was calculated by RDKIT.