Natural Product: ENC002039

NPs Basic Information

Download MOL File
Name
Neobulgarone E
Molecular Formula C32H24Cl2O8
IUPAC Name*
(10S)-4-chloro-10-[(9S)-1-chloro-2,4-dihydroxy-5-methoxy-7-methyl-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)C)OC)C(=O)C6=C4C(=C(C=C6O)O)Cl)C(=C(C=C3O)O)Cl
InChI
InChI=1S/C32H24Cl2O8/c1-11-5-13-21(19(7-11)41-3)31(39)25-15(35)9-17(37)29(33)27(25)23(13)24-14-6-12(2)8-20(42-4)22(14)32(40)26-16(36)10-18(38)30(34)28(24)26/h5-10,23-24,35-38H,1-4H3/t23-,24-/m1/s1
InChIKey
QAZZAQNQJFRMEL-DNQXCXABSA-N
Synonyms
Neobulgarone E; CHEMBL1643637
CAS NA
PubChem CID 10531758
ChEMBL ID CHEMBL1643637
*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: 607.4 ALogp: 7.7
HBD: 4 HBA: 8
Rotatable Bonds: 3 Lipinski's rule of five: Rejected
Polar Surface Area: 134.0 Aromatic Rings: 6
Heavy Atoms: 42 QED Weighted: 0.209

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.703 MDCK Permeability: 0.00000901
Pgp-inhibitor: 0.592 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.907 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0 Plasma Protein Binding (PPB): 95.45%
Volume Distribution (VD): 0.171 Fu: 10.81%

ADMET: Metabolism

CYP1A2-inhibitor: 0.712 CYP1A2-substrate: 0.673
CYP2C19-inhibitor: 0.518 CYP2C19-substrate: 0.056
CYP2C9-inhibitor: 0.65 CYP2C9-substrate: 0.897
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.384
CYP3A4-inhibitor: 0.012 CYP3A4-substrate: 0.06

ADMET: Excretion

Clearance (CL): 4.614 Half-life (T1/2): 0.23

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.032
Drug-inuced Liver Injury (DILI): 0.984 AMES Toxicity: 0.184
Rat Oral Acute Toxicity: 0.074 Maximum Recommended Daily Dose: 0.976
Skin Sensitization: 0.923 Carcinogencity: 0.033
Eye Corrosion: 0.004 Eye Irritation: 0.942
Respiratory Toxicity: 0.19
*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
ENC002765 0.878 D09LBS 0.279
ENC002029 0.454 D0Z2LG 0.279
ENC005319 0.454 D06GCK 0.262
ENC006027 0.423 D07MGA 0.250
ENC000911 0.418 D0AZ8C 0.247
ENC000947 0.418 D0C1SF 0.243
ENC002766 0.418 D05HSC 0.241
ENC005390 0.401 D01XWG 0.240
ENC002596 0.401 D0D4HN 0.236
ENC005223 0.376 D0C9XJ 0.229
*Note: the compound similarity was calculated by RDKIT.