NPs Basic Information

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 IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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:

*Note: the compound similarity was calculated by RDKIT.