Natural Product: ENC003167

NPs Basic Information

Download MOL File
Name
Trichodermic acid B
Molecular Formula C19H28O4
IUPAC Name*
(2E,4E)-5-[(1R,4S,4aS,6R,7S,8S,8aS)-4,7-dihydroxy-2,6,8-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienoic acid
SMILES
C[C@@H]1C[C@@H]2[C@@H](C=C([C@@H]([C@H]2[C@@H]([C@H]1O)C)/C=C/C=C(\C)/C(=O)O)C)O
InChI
InChI=1S/C19H28O4/c1-10(19(22)23)6-5-7-14-11(2)9-16(20)15-8-12(3)18(21)13(4)17(14)15/h5-7,9,12-18,20-21H,8H2,1-4H3,(H,22,23)/b7-5+,10-6+/t12-,13+,14+,15-,16-,17-,18+/m1/s1
InChIKey
JHSQFDKHGZYBKL-PQJKADKUSA-N
Synonyms
Tricodermic acid B; Trichodermic acid B
CAS NA
PubChem CID 101583710
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: 2.6
HBD: 3 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 77.8 Aromatic Rings: 2
Heavy Atoms: 23 QED Weighted: 0.422

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.836 MDCK Permeability: 0.00004240
Pgp-inhibitor: 0.001 Pgp-substrate: 0.386
Human Intestinal Absorption (HIA): 0.706 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.027

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.708 Plasma Protein Binding (PPB): 83.02%
Volume Distribution (VD): 0.685 Fu: 10.59%

ADMET: Metabolism

CYP1A2-inhibitor: 0.125 CYP1A2-substrate: 0.222
CYP2C19-inhibitor: 0.021 CYP2C19-substrate: 0.611
CYP2C9-inhibitor: 0.02 CYP2C9-substrate: 0.155
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.131
CYP3A4-inhibitor: 0.019 CYP3A4-substrate: 0.19

ADMET: Excretion

Clearance (CL): 3.92 Half-life (T1/2): 0.892

ADMET: Toxicity

hERG Blockers: 0.037 Human Hepatotoxicity (H-HT): 0.736
Drug-inuced Liver Injury (DILI): 0.758 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.826 Maximum Recommended Daily Dose: 0.144
Skin Sensitization: 0.249 Carcinogencity: 0.49
Eye Corrosion: 0.008 Eye Irritation: 0.106
Respiratory Toxicity: 0.962
*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
ENC006078 0.610 D0E9KA 0.254
ENC006079 0.579 D02HYK 0.226
ENC003166 0.500 D0X7XG 0.221
ENC006077 0.452 D0W2EK 0.211
ENC002015 0.355 D04SFH 0.206
ENC004696 0.326 D0M4WA 0.202
ENC004701 0.313 D0R0ZL 0.198
ENC003385 0.302 D0Q0EX 0.198
ENC003119 0.280 D05ZTH 0.198
ENC004697 0.267 D06WTZ 0.195
*Note: the compound similarity was calculated by RDKIT.