Natural Product: ENC000935

NPs Basic Information

Download MOL File
Name
Endocrocin
Molecular Formula C16H10O7
IUPAC Name*
1,6,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
SMILES
CC1=CC2=C(C(=C1C(=O)O)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
InChI
InChI=1S/C16H10O7/c1-5-2-7-12(14(20)10(5)16(22)23)15(21)11-8(13(7)19)3-6(17)4-9(11)18/h2-4,17-18,20H,1H3,(H,22,23)
InChIKey
UZOHDKGTYVTYDZ-UHFFFAOYSA-N
Synonyms
Endocrocin; 481-70-9; 1,6,8-trihydroxy-3-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid; N1OEA1S070; 1,6,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid; 9,10-Dihydro-1,6,8-trihydroxy-3-methyl-9,10-dioxo-2-anthracenecarboxylic acid; UNII-N1OEA1S070; CHEMBL5078404; SCHEMBL23199115; ACon1_001814; CHEBI:64450; DTXSID90197418; NCGC00180111-01; Q27133290; 2-ANTHRACENECARBOXYLIC ACID, 9,10-DIHYDRO-1,6,8-TRIHYDROXY-3-METHYL-9,10-DIOXO-; NCGC00180111-02!1,6,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
CAS 481-70-9
PubChem CID 160483
ChEMBL ID CHEMBL5078404
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Anthracenes
        • Subclass: Anthracenecarboxylic acid
          • Direct Parent: Anthracenecarboxylic acid

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: 314.25 ALogp: 2.2
HBD: 4 HBA: 7
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 132.0 Aromatic Rings: 3
Heavy Atoms: 23 QED Weighted: 0.541

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.878 MDCK Permeability: 0.00000593
Pgp-inhibitor: 0.009 Pgp-substrate: 0.008
Human Intestinal Absorption (HIA): 0.128 20% Bioavailability (F20%): 0.405
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.019 Plasma Protein Binding (PPB): 99.28%
Volume Distribution (VD): 0.451 Fu: 2.60%

ADMET: Metabolism

CYP1A2-inhibitor: 0.286 CYP1A2-substrate: 0.077
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.041
CYP2C9-inhibitor: 0.459 CYP2C9-substrate: 0.055
CYP2D6-inhibitor: 0.043 CYP2D6-substrate: 0.107
CYP3A4-inhibitor: 0.175 CYP3A4-substrate: 0.057

ADMET: Excretion

Clearance (CL): 2.148 Half-life (T1/2): 0.647

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.291
Drug-inuced Liver Injury (DILI): 0.99 AMES Toxicity: 0.689
Rat Oral Acute Toxicity: 0.028 Maximum Recommended Daily Dose: 0.152
Skin Sensitization: 0.285 Carcinogencity: 0.187
Eye Corrosion: 0.003 Eye Irritation: 0.441
Respiratory Toxicity: 0.142
*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
ENC001929 0.794 D0N1FS 0.340
ENC005279 0.778 D0K8KX 0.330
ENC000571 0.654 D07MGA 0.312
ENC000335 0.648 D04AIT 0.308
ENC002067 0.646 D01XDL 0.272
ENC000094 0.643 D0H1AR 0.272
ENC000966 0.622 D01XWG 0.271
ENC002296 0.620 D07JHH 0.267
ENC005280 0.617 D0C9XJ 0.265
ENC001058 0.595 D07VLY 0.265
*Note: the compound similarity was calculated by RDKIT.