Natural Product: ENC001929

NPs Basic Information

Download MOL File
Name
Laccaic acid D
Molecular Formula C16H10O7
IUPAC Name*
3,6,8-trihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid
SMILES
CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=CC(=C3)O)O
InChI
InChI=1S/C16H10O7/c1-5-11-8(4-10(19)12(5)16(22)23)14(20)7-2-6(17)3-9(18)13(7)15(11)21/h2-4,17-19H,1H3,(H,22,23)
InChIKey
DDTNCHWMNZLWKO-UHFFFAOYSA-N
Synonyms
Laccaic acid D; Flavokermesic acid; Xanthokermesic acid; 18499-84-8; 3,6,8-trihydroxy-1-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid; SCHEMBL2138871; CHEBI:90194; DTXSID501316089; Q27162392; 1-methyl-3,6,8-trihydroxy-anthraquinone-2-carboxylic acid; 3,6,8-trihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid; 9,10-Dihydro-3,6,8-trihydroxy-1-methyl-9,10-dioxo-2-anthracenecarboxylic acid; 9,10-Dihydro-3,6,8-trihydroxy-1-methyl-9,10-dioxo-2-anthracenecarboxylic acid, 9CI
CAS 18499-84-8
PubChem CID 9883304
ChEMBL ID NA
*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: 2.8
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: -5.857 MDCK Permeability: 0.00000557
Pgp-inhibitor: 0.006 Pgp-substrate: 0.016
Human Intestinal Absorption (HIA): 0.12 20% Bioavailability (F20%): 0.173
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.02 Plasma Protein Binding (PPB): 98.81%
Volume Distribution (VD): 0.472 Fu: 2.90%

ADMET: Metabolism

CYP1A2-inhibitor: 0.432 CYP1A2-substrate: 0.082
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.04
CYP2C9-inhibitor: 0.453 CYP2C9-substrate: 0.063
CYP2D6-inhibitor: 0.048 CYP2D6-substrate: 0.106
CYP3A4-inhibitor: 0.238 CYP3A4-substrate: 0.053

ADMET: Excretion

Clearance (CL): 2.722 Half-life (T1/2): 0.601

ADMET: Toxicity

hERG Blockers: 0.023 Human Hepatotoxicity (H-HT): 0.304
Drug-inuced Liver Injury (DILI): 0.988 AMES Toxicity: 0.643
Rat Oral Acute Toxicity: 0.018 Maximum Recommended Daily Dose: 0.098
Skin Sensitization: 0.423 Carcinogencity: 0.065
Eye Corrosion: 0.003 Eye Irritation: 0.745
Respiratory Toxicity: 0.093
*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
ENC000935 0.794 D0N1FS 0.340
ENC000094 0.667 D0K8KX 0.330
ENC000571 0.654 D07MGA 0.326
ENC002067 0.646 D04AIT 0.322
ENC005279 0.641 D0AZ8C 0.272
ENC000335 0.625 D0H1AR 0.272
ENC002296 0.620 D07JHH 0.267
ENC001058 0.616 D01XDL 0.262
ENC002031 0.573 D01XWG 0.262
ENC000939 0.553 D00KRE 0.260
*Note: the compound similarity was calculated by RDKIT.