Natural Product: ENC001118

NPs Basic Information

Download MOL File
Name
Elsinochrome C
Molecular Formula C30H28O10
IUPAC Name*
9,16-dihydroxy-12,13-bis(1-hydroxyethyl)-5,10,15,20-tetramethoxyhexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4(21),5,9,15,17(22),19-nonaene-7,18-dione
SMILES
CC(C1C(C2=C3C4=C1C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC)C(C)O)O
InChI
InChI=1S/C30H28O10/c1-9(31)15-16(10(2)32)26-24-22-18(28(36)30(26)40-6)12(34)8-14(38-4)20(22)19-13(37-3)7-11(33)17-21(19)23(24)25(15)29(39-5)27(17)35/h7-10,15-16,31-32,35-36H,1-6H3
InChIKey
ZMNNNJBGHWVPLI-UHFFFAOYSA-N
Synonyms
Elsinochrome C; NSC671197; 24512-87-6; 9,16-dihydroxy-12,13-bis(1-hydroxyethyl)-5,10,15,20-tetramethoxyhexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4(21),5,9,15,17(22),19-nonaene-7,18-dione; CHEMBL1995908; NSC-671197; NCI60_025146; dihydroxy-bis(1-hydroxyethyl)-tetramethoxy-[?]dione; 5,10-Dihydroxy-1,2-bis(1-hydroxyethyl)-3,7,8,12-tetramethoxy-1,2-dihydrobenzo[ghi]perylene-4,11-dione
CAS NA
PubChem CID 495866
ChEMBL ID CHEMBL1995908
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Perylenequinones
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Perylenequinones

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: 548.5 ALogp: 3.5
HBD: 4 HBA: 10
Rotatable Bonds: 6 Lipinski's rule of five: Rejected
Polar Surface Area: 152.0 Aromatic Rings: 6
Heavy Atoms: 40 QED Weighted: 0.181

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.363 MDCK Permeability: 0.00001030
Pgp-inhibitor: 0.098 Pgp-substrate: 0.752
Human Intestinal Absorption (HIA): 0.955 20% Bioavailability (F20%): 0
30% Bioavailability (F30%): 0.086

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.002 Plasma Protein Binding (PPB): 73.35%
Volume Distribution (VD): 0.624 Fu: 47.36%

ADMET: Metabolism

CYP1A2-inhibitor: 0.43 CYP1A2-substrate: 0.973
CYP2C19-inhibitor: 0.02 CYP2C19-substrate: 0.3
CYP2C9-inhibitor: 0.196 CYP2C9-substrate: 0.866
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.233
CYP3A4-inhibitor: 0.015 CYP3A4-substrate: 0.076

ADMET: Excretion

Clearance (CL): 0.994 Half-life (T1/2): 0.352

ADMET: Toxicity

hERG Blockers: 0.023 Human Hepatotoxicity (H-HT): 0.017
Drug-inuced Liver Injury (DILI): 0.858 AMES Toxicity: 0.156
Rat Oral Acute Toxicity: 0.027 Maximum Recommended Daily Dose: 0.121
Skin Sensitization: 0.154 Carcinogencity: 0.007
Eye Corrosion: 0.003 Eye Irritation: 0.797
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
ENC001117 0.831 D06GCK 0.321
ENC003190 0.714 D02LZB 0.298
ENC004029 0.674 D09DHY 0.297
ENC001454 0.621 D03RTK 0.245
ENC003042 0.503 D01FFA 0.238
ENC001491 0.469 D04TDQ 0.237
ENC001501 0.409 D0C1SF 0.236
ENC002093 0.409 D0V8HJ 0.232
ENC002002 0.400 D0D4HN 0.229
ENC003154 0.391 D0Y7TS 0.228
*Note: the compound similarity was calculated by RDKIT.