Natural Product: ENC005491

NPs Basic Information

Download MOL File
Name
14-Methoxytajixanthone-25-acetate
Molecular Formula C29H31HoO8
IUPAC Name*
[1-acetyloxy-8-[1-(3,3-dimethyloxiran-2-yl)-1-methoxyethyl]-11-hydroxy-5-methyl-12-oxo-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-3-yl]holmium
SMILES
C=C(C)C1C([Ho])Oc2c(C)cc3oc4c(C(C)(OC)C5OC5(C)C)ccc(O)c4c(=O)c3c2C1OC(C)=O
InChI
InChI=1S/C29H31O8.Ho/c1-13(2)16-12-34-24-14(3)11-19-21(22(24)25(16)35-15(4)30)23(32)20-18(31)10-9-17(26(20)36-19)29(7,33-8)27-28(5,6)37-27;/h9-12,16,25,27,31H,1H2,2-8H3;/t16-,25+,27+,29+;/m0./s1
InChIKey
KMFAZXHWFHEGJU-WFPCKFNCSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Pyranoxanthones

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: 672.49 ALogp: 5.1
HBD: 1 HBA: 8
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 107.7 Aromatic Rings: 5
Heavy Atoms: 38 QED Weighted: 0.127

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.898 MDCK Permeability: 0.00001400
Pgp-inhibitor: 0.987 Pgp-substrate: 0.072
Human Intestinal Absorption (HIA): 0.56 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.036 Plasma Protein Binding (PPB): 83.35%
Volume Distribution (VD): 1.364 Fu: 9.31%

ADMET: Metabolism

CYP1A2-inhibitor: 0.045 CYP1A2-substrate: 0.942
CYP2C19-inhibitor: 0.19 CYP2C19-substrate: 0.616
CYP2C9-inhibitor: 0.754 CYP2C9-substrate: 0.254
CYP2D6-inhibitor: 0.41 CYP2D6-substrate: 0.346
CYP3A4-inhibitor: 0.447 CYP3A4-substrate: 0.765

ADMET: Excretion

Clearance (CL): 1.845 Half-life (T1/2): 0.045

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.954
Drug-inuced Liver Injury (DILI): 0.974 AMES Toxicity: 0.692
Rat Oral Acute Toxicity: 0.889 Maximum Recommended Daily Dose: 0.881
Skin Sensitization: 0.165 Carcinogencity: 0.778
Eye Corrosion: 0.003 Eye Irritation: 0.319
Respiratory Toxicity: 0.415
*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
ENC004314 0.515 D0Q0PR 0.310
ENC004145 0.496 D0FX2Q 0.258
ENC002544 0.496 D0F7CS 0.245
ENC002697 0.450 D04ITO 0.232
ENC002341 0.430 D06GCK 0.232
ENC002651 0.414 D0J5TS 0.225
ENC002623 0.412 D0H0SJ 0.223
ENC006093 0.366 D0Z4PE 0.223
ENC002916 0.366 D0T6WT 0.221
ENC004538 0.331 D0O6KE 0.220
*Note: the compound similarity was calculated by RDKIT.