Natural Product: ENC000992

NPs Basic Information

Download MOL File
Name
Thielavin A
Molecular Formula C29H30O10
IUPAC Name*
4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid
SMILES
CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C)C(=O)OC3=C(C(=C(C(=C3C)C)C(=O)O)O)C)O)C)O)C)O
InChI
InChI=1S/C29H30O10/c1-10-9-18(30)15(6)22(31)19(10)28(36)38-26-14(5)12(3)21(24(33)17(26)8)29(37)39-25-13(4)11(2)20(27(34)35)23(32)16(25)7/h9,30-33H,1-8H3,(H,34,35)
InChIKey
MGGMNKJGDSNTKZ-UHFFFAOYSA-N
Synonyms
Thielavin A; 71950-66-8; 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid; Thielavin-A; Benzoic acid,4-[(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy]-2-hydroxy-3,5,6-trimethyl-,4-carboxy-3-hydroxy-2,5,6-trimethylphenyl ester; DTXSID10222236; ZINC3647706; HY-N10225; CS-0106914; Benzoic acid, 4-((2,4-dihydroxy-3,6-dimethylbenzoyl)oxy)-2-hydroxy-3,5,6-trimethyl-, 4-carboxy-3-hydroxy-2,5,6-trimethylphenyl ester
CAS 71950-66-8
PubChem CID 194424
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Depsides and depsidones
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Depsides and depsidones

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: 538.5 ALogp: 7.4
HBD: 5 HBA: 10
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 171.0 Aromatic Rings: 3
Heavy Atoms: 39 QED Weighted: 0.208

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.733 MDCK Permeability: 0.00001110
Pgp-inhibitor: 0.35 Pgp-substrate: 0.838
Human Intestinal Absorption (HIA): 0.815 20% Bioavailability (F20%): 0.499
30% Bioavailability (F30%): 0.079

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.001 Plasma Protein Binding (PPB): 101.25%
Volume Distribution (VD): 0.266 Fu: 1.01%

ADMET: Metabolism

CYP1A2-inhibitor: 0.059 CYP1A2-substrate: 0.839
CYP2C19-inhibitor: 0.039 CYP2C19-substrate: 0.057
CYP2C9-inhibitor: 0.558 CYP2C9-substrate: 0.072
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.107
CYP3A4-inhibitor: 0.036 CYP3A4-substrate: 0.068

ADMET: Excretion

Clearance (CL): 2.949 Half-life (T1/2): 0.556

ADMET: Toxicity

hERG Blockers: 0 Human Hepatotoxicity (H-HT): 0.078
Drug-inuced Liver Injury (DILI): 0.718 AMES Toxicity: 0.034
Rat Oral Acute Toxicity: 0.146 Maximum Recommended Daily Dose: 0.827
Skin Sensitization: 0.688 Carcinogencity: 0.041
Eye Corrosion: 0.003 Eye Irritation: 0.934
Respiratory Toxicity: 0.078
*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
ENC002085 0.864 D0WY9N 0.286
ENC002078 0.720 D04WJO 0.228
ENC003651 0.678 D0FX2Q 0.225
ENC003680 0.664 D0I3XG 0.223
ENC005301 0.570 D0L5FY 0.214
ENC003695 0.566 D03RTK 0.212
ENC004140 0.522 D0FR9L 0.209
ENC003758 0.443 D04ITO 0.209
ENC004141 0.438 D0Q0PR 0.202
ENC003724 0.342 D0N1FS 0.200
*Note: the compound similarity was calculated by RDKIT.