Natural Product: ENC001971

NPs Basic Information

Download MOL File
Name
Carviolin
Molecular Formula C16H12O6
IUPAC Name*
1,3-dihydroxy-6-(hydroxymethyl)-8-methoxyanthracene-9,10-dione
SMILES
COC1=CC(=CC2=C1C(=O)C3=C(C2=O)C=C(C=C3O)O)CO
InChI
InChI=1S/C16H12O6/c1-22-12-3-7(6-17)2-9-14(12)16(21)13-10(15(9)20)4-8(18)5-11(13)19/h2-5,17-19H,6H2,1H3
InChIKey
XNMZBRJAWRIJII-UHFFFAOYSA-N
Synonyms
carviolin; 478-35-3; 1,3-dihydroxy-6-(hydroxymethyl)-8-methoxy-9,10-anthracenedione; 1,3-DIHYDROXY-6-(HYDROXYMETHYL)-8-METHOXYANTHRACENE-9,10-DIONE; Carviolin; Roseopurpurin; CHEMBL464169; SCHEMBL16226465; DTXSID801345938; Carviolin, >=95% (LC/MS-UV); HY-N10267; ZINC14811261; BS-1466; CS-0143540; NCGC00384612-01!1,3-dihydroxy-6-(hydroxymethyl)-8-methoxyanthracene-9,10-dione
CAS 478-35-3
PubChem CID 10040432
ChEMBL ID CHEMBL464169
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Anthracenes
        • Subclass: Anthraquinones
          • Direct Parent: Hydroxyanthraquinones

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: 300.26 ALogp: 1.8
HBD: 3 HBA: 6
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 104.0 Aromatic Rings: 3
Heavy Atoms: 22 QED Weighted: 0.667

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.227 MDCK Permeability: 0.00000456
Pgp-inhibitor: 0.002 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.522 20% Bioavailability (F20%): 0.538
30% Bioavailability (F30%): 0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.003 Plasma Protein Binding (PPB): 93.65%
Volume Distribution (VD): 0.553 Fu: 10.30%

ADMET: Metabolism

CYP1A2-inhibitor: 0.935 CYP1A2-substrate: 0.587
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.056
CYP2C9-inhibitor: 0.399 CYP2C9-substrate: 0.64
CYP2D6-inhibitor: 0.121 CYP2D6-substrate: 0.189
CYP3A4-inhibitor: 0.143 CYP3A4-substrate: 0.042

ADMET: Excretion

Clearance (CL): 8.239 Half-life (T1/2): 0.887

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.026
Drug-inuced Liver Injury (DILI): 0.37 AMES Toxicity: 0.44
Rat Oral Acute Toxicity: 0.022 Maximum Recommended Daily Dose: 0.912
Skin Sensitization: 0.913 Carcinogencity: 0.029
Eye Corrosion: 0.043 Eye Irritation: 0.93
Respiratory Toxicity: 0.777
*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
ENC005602 1.000 D07MGA 0.391
ENC000913 0.935 D0N1FS 0.330
ENC005489 0.812 D0AZ8C 0.328
ENC001058 0.773 D04AIT 0.311
ENC002031 0.773 D0K8KX 0.304
ENC000939 0.746 D06GCK 0.303
ENC001497 0.739 D0C9XJ 0.287
ENC003915 0.707 D07VLY 0.287
ENC002767 0.694 D01XWG 0.273
ENC000094 0.652 D0R3JB 0.261
*Note: the compound similarity was calculated by RDKIT.