Natural Product: ENC003220

NPs Basic Information

Download MOL File
Name
Chaetoglobin B
Molecular Formula C38H48N2O12
IUPAC Name*
[(7S)-5-[(7S)-7-acetyloxy-2-(2-hydroxyethyl)-3-[(4S)-4-hydroxypentyl]-7-methyl-6,8-dioxoisoquinolin-5-yl]-2-(2-hydroxyethyl)-3-[(4S)-4-hydroxypentyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] acetate
SMILES
C[C@@H](CCCC1=CC2=C(C(=O)[C@](C(=O)C2=CN1CCO)(C)OC(=O)C)C3=C4C=C(N(C=C4C(=O)[C@@](C3=O)(C)OC(=O)C)CCO)CCC[C@H](C)O)O
InChI
InChI=1S/C38H48N2O12/c1-21(43)9-7-11-25-17-27-29(19-39(25)13-15-41)33(47)37(5,51-23(3)45)35(49)31(27)32-28-18-26(12-8-10-22(2)44)40(14-16-42)20-30(28)34(48)38(6,36(32)50)52-24(4)46/h17-22,41-44H,7-16H2,1-6H3/t21-,22-,37+,38+/m0/s1
InChIKey
HPLABOYPZBUPPP-QJJXLEMDSA-N
Synonyms
Chaetoglobin B
CAS NA
PubChem CID 102029057
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Azaphilones
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Azaphilones

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: 724.8 ALogp: 0.8
HBD: 4 HBA: 14
Rotatable Bonds: 17 Lipinski's rule of five: Rejected
Polar Surface Area: 208.0 Aromatic Rings: 4
Heavy Atoms: 52 QED Weighted: 0.141

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.483 MDCK Permeability: 0.00007690
Pgp-inhibitor: 0.996 Pgp-substrate: 0.796
Human Intestinal Absorption (HIA): 0.934 20% Bioavailability (F20%): 1
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.165 Plasma Protein Binding (PPB): 70.70%
Volume Distribution (VD): 1.555 Fu: 13.99%

ADMET: Metabolism

CYP1A2-inhibitor: 0.395 CYP1A2-substrate: 0.065
CYP2C19-inhibitor: 0.07 CYP2C19-substrate: 0.793
CYP2C9-inhibitor: 0.247 CYP2C9-substrate: 0.034
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.009
CYP3A4-inhibitor: 0.854 CYP3A4-substrate: 0.444

ADMET: Excretion

Clearance (CL): 1.561 Half-life (T1/2): 0.809

ADMET: Toxicity

hERG Blockers: 0.04 Human Hepatotoxicity (H-HT): 0.958
Drug-inuced Liver Injury (DILI): 0.954 AMES Toxicity: 0.399
Rat Oral Acute Toxicity: 0.004 Maximum Recommended Daily Dose: 0.958
Skin Sensitization: 0.865 Carcinogencity: 0.181
Eye Corrosion: 0.003 Eye Irritation: 0.005
Respiratory Toxicity: 0.846
*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
ENC004069 0.451 D08FPM 0.218
ENC001870 0.325 D0WY9N 0.206
ENC002463 0.310 D04VEJ 0.197
ENC003605 0.304 D00FSV 0.197
ENC006052 0.291 D0T5XN 0.187
ENC005593 0.272 D0N1FS 0.183
ENC003676 0.265 D00ZCN 0.182
ENC004761 0.249 D00WMK 0.181
ENC006054 0.247 D05BJD 0.181
ENC006053 0.243 D0Y4YG 0.179
*Note: the compound similarity was calculated by RDKIT.