Natural Product: ENC003166

NPs Basic Information

Download MOL File
Name
Trichodermic acid A
Molecular Formula C19H28O4
IUPAC Name*
(2E,4E)-5-[(1S,2S,4aR,6S,7R,8S,8aS)-7-hydroxy-6-(hydroxymethyl)-2,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienoic acid
SMILES
C[C@H]1C=C[C@H]2C[C@H]([C@@H]([C@H]([C@@H]2[C@H]1/C=C/C=C(\C)/C(=O)O)C)O)CO
InChI
InChI=1S/C19H28O4/c1-11-7-8-14-9-15(10-20)18(21)13(3)17(14)16(11)6-4-5-12(2)19(22)23/h4-8,11,13-18,20-21H,9-10H2,1-3H3,(H,22,23)/b6-4+,12-5+/t11-,13-,14-,15-,16-,17-,18+/m0/s1
InChIKey
HOZHXCYISCFSFQ-PFVFAAEOSA-N
Synonyms
Tricodermic acid A; Trichodermic acid A
CAS NA
PubChem CID 101583709
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acids and conjugate
          • Direct Parent: Medium-chain fatty acids

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: 320.4 ALogp: 3.3
HBD: 3 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 77.8 Aromatic Rings: 2
Heavy Atoms: 23 QED Weighted: 0.421

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.981 MDCK Permeability: 0.00006690
Pgp-inhibitor: 0 Pgp-substrate: 0.052
Human Intestinal Absorption (HIA): 0.884 20% Bioavailability (F20%): 0.015
30% Bioavailability (F30%): 0.032

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.928 Plasma Protein Binding (PPB): 81.99%
Volume Distribution (VD): 0.802 Fu: 10.67%

ADMET: Metabolism

CYP1A2-inhibitor: 0.083 CYP1A2-substrate: 0.112
CYP2C19-inhibitor: 0.021 CYP2C19-substrate: 0.629
CYP2C9-inhibitor: 0.021 CYP2C9-substrate: 0.287
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.123
CYP3A4-inhibitor: 0.051 CYP3A4-substrate: 0.157

ADMET: Excretion

Clearance (CL): 1.544 Half-life (T1/2): 0.916

ADMET: Toxicity

hERG Blockers: 0.039 Human Hepatotoxicity (H-HT): 0.705
Drug-inuced Liver Injury (DILI): 0.797 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.823 Maximum Recommended Daily Dose: 0.058
Skin Sensitization: 0.407 Carcinogencity: 0.153
Eye Corrosion: 0.044 Eye Irritation: 0.529
Respiratory Toxicity: 0.952
*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
ENC006079 0.779 D0E9KA 0.231
ENC006077 0.662 D05ZYM 0.217
ENC006078 0.506 D02HYK 0.213
ENC003167 0.500 D0F1EX 0.212
ENC004696 0.307 D02RQU 0.212
ENC002015 0.296 D06WTZ 0.203
ENC002817 0.289 D03IKT 0.202
ENC003292 0.270 D0X7XG 0.201
ENC003781 0.270 D0H0ND 0.200
ENC003293 0.266 D05ZTH 0.196
*Note: the compound similarity was calculated by RDKIT.