Natural Product: ENC003441

NPs Basic Information

Download MOL File
Name
Bacillaene B
Molecular Formula C40H58N2O11
IUPAC Name*
(3E,5E,7Z)-8-[[(4Z,6Z,8E,10E,12Z,14E)-3-hydroxy-4,9-dimethyl-16-[[4-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]amino]hexadeca-4,6,8,10,12,14-hexaenoyl]amino]-2-methylnona-3,5,7-trienoic acid
SMILES
CC(C)CC(C(=O)NC/C=C/C=C\C=C\C(=C\C=C/C=C(/C)\C(CC(=O)N/C(=C\C=C\C=C\C(C)C(=O)O)/C)O)\C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C40H58N2O11/c1-26(2)23-32(52-40-37(48)36(47)35(46)33(25-43)53-40)38(49)41-22-16-9-7-8-11-17-27(3)18-14-15-19-28(4)31(44)24-34(45)42-30(6)21-13-10-12-20-29(5)39(50)51/h7-21,26,29,31-33,35-37,40,43-44,46-48H,22-25H2,1-6H3,(H,41,49)(H,42,45)(H,50,51)/b8-7-,13-10+,15-14-,16-9+,17-11+,20-12+,27-18+,28-19-,30-21-/t29?,31?,32?,33-,35-,36+,37-,40-/m1/s1
InChIKey
QJHRJCZWJZGLQY-ILRPWICXSA-N
Synonyms
Bacillaene B; CHEMBL4584991; J3.509.663I
CAS NA
PubChem CID 132602453
ChEMBL ID CHEMBL4584991
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acyl glycosides
          • Direct Parent: Fatty acyl glycosides of

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: 742.9 ALogp: 4.4
HBD: 8 HBA: 11
Rotatable Bonds: 21 Lipinski's rule of five: Rejected
Polar Surface Area: 215.0 Aromatic Rings: 1
Heavy Atoms: 53 QED Weighted: 0.079

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.688 MDCK Permeability: 0.00000396
Pgp-inhibitor: 0.012 Pgp-substrate: 0.961
Human Intestinal Absorption (HIA): 0.89 20% Bioavailability (F20%): 0.014
30% Bioavailability (F30%): 0.994

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.043 Plasma Protein Binding (PPB): 97.26%
Volume Distribution (VD): 0.331 Fu: 6.02%

ADMET: Metabolism

CYP1A2-inhibitor: 0.033 CYP1A2-substrate: 0.024
CYP2C19-inhibitor: 0.033 CYP2C19-substrate: 0.067
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.183
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.091
CYP3A4-inhibitor: 0.042 CYP3A4-substrate: 0.079

ADMET: Excretion

Clearance (CL): 1.592 Half-life (T1/2): 0.901

ADMET: Toxicity

hERG Blockers: 0.431 Human Hepatotoxicity (H-HT): 0.985
Drug-inuced Liver Injury (DILI): 0.795 AMES Toxicity: 0.031
Rat Oral Acute Toxicity: 0.262 Maximum Recommended Daily Dose: 0.984
Skin Sensitization: 0.929 Carcinogencity: 0.11
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.921
*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
ENC002839 0.382 D0D0SH 0.277
ENC004780 0.382 D0AT8C 0.253
ENC002883 0.382 D0FG6M 0.218
ENC002660 0.296 D02VCJ 0.207
ENC003819 0.288 D02HYK 0.203
ENC004855 0.286 D07BSE 0.202
ENC003820 0.274 D0Y3MO 0.201
ENC004854 0.268 D03JSJ 0.200
ENC003750 0.252 D0Q2QU 0.193
ENC002949 0.241 D0MY8N 0.192
*Note: the compound similarity was calculated by RDKIT.