Natural Product: ENC002765

NPs Basic Information

Download MOL File
Name
Neobulgarone G
Molecular Formula C32H24Cl2O9
IUPAC Name*
(10S)-4-chloro-10-[(9S)-1-chloro-2,4-dihydroxy-7-(hydroxymethyl)-5-methoxy-10-oxo-9H-anthracen-9-yl]-1,3-dihydroxy-8-methoxy-6-methyl-10H-anthracen-9-one
SMILES
CC1=CC2=C(C(=C1)OC)C(=O)C3=C([C@H]2[C@H]4C5=C(C(=CC(=C5)CO)OC)C(=O)C6=C4C(=C(C=C6O)O)Cl)C(=C(C=C3O)O)Cl
InChI
InChI=1S/C32H24Cl2O9/c1-11-4-13-21(19(5-11)42-2)31(40)25-15(36)8-17(38)29(33)27(25)23(13)24-14-6-12(10-35)7-20(43-3)22(14)32(41)26-16(37)9-18(39)30(34)28(24)26/h4-9,23-24,35-39H,10H2,1-3H3/t23-,24-/m1/s1
InChIKey
MQMWBFUKNWTRJV-DNQXCXABSA-N
Synonyms
Neobulgarone G; CHEMBL1643636
CAS NA
PubChem CID 53317590
ChEMBL ID CHEMBL1643636
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Anthracenes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Anthracenes

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: 623.4 ALogp: 6.4
HBD: 5 HBA: 9
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 154.0 Aromatic Rings: 6
Heavy Atoms: 43 QED Weighted: 0.189

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.734 MDCK Permeability: 0.00000779
Pgp-inhibitor: 0.137 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.97 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0 Plasma Protein Binding (PPB): 95.17%
Volume Distribution (VD): 0.292 Fu: 12.73%

ADMET: Metabolism

CYP1A2-inhibitor: 0.702 CYP1A2-substrate: 0.555
CYP2C19-inhibitor: 0.175 CYP2C19-substrate: 0.051
CYP2C9-inhibitor: 0.607 CYP2C9-substrate: 0.801
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.279
CYP3A4-inhibitor: 0.013 CYP3A4-substrate: 0.056

ADMET: Excretion

Clearance (CL): 4.681 Half-life (T1/2): 0.364

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.033
Drug-inuced Liver Injury (DILI): 0.982 AMES Toxicity: 0.18
Rat Oral Acute Toxicity: 0.034 Maximum Recommended Daily Dose: 0.964
Skin Sensitization: 0.911 Carcinogencity: 0.022
Eye Corrosion: 0.003 Eye Irritation: 0.926
Respiratory Toxicity: 0.094
*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
ENC002039 0.878 D09LBS 0.293
ENC005319 0.443 D0Z2LG 0.293
ENC002029 0.443 D0AZ8C 0.265
ENC002767 0.432 D06GCK 0.257
ENC000947 0.411 D0C9XJ 0.246
ENC000911 0.411 D07VLY 0.246
ENC002766 0.408 D07MGA 0.245
ENC006027 0.398 D01XWG 0.236
ENC005390 0.394 D0D4HN 0.232
ENC002596 0.394 D05HSC 0.231
*Note: the compound similarity was calculated by RDKIT.