Natural Product: ENC002697

NPs Basic Information

Download MOL File
Name
Tajixanthone methanoate
Molecular Formula C26H30O7
IUPAC Name*
(1R,2S)-1,11-dihydroxy-8-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
SMILES
CC1=CC2=C(C3=C1OC[C@@H]([C@H]3O)C(=C)C)C(=O)C4=C(C=CC(=C4O2)C[C@@H](C(C)(C)OC)O)O
InChI
InChI=1S/C26H30O7/c1-12(2)15-11-32-24-13(3)9-17-20(21(24)22(15)29)23(30)19-16(27)8-7-14(25(19)33-17)10-18(28)26(4,5)31-6/h7-9,15,18,22,27-29H,1,10-11H2,2-6H3/t15-,18+,22-/m1/s1
InChIKey
QWNQVPWHVUVFIF-FXCLAUTBSA-N
Synonyms
tajixanthone methanoate; CHEMBL1079883
CAS NA
PubChem CID 46883486
ChEMBL ID CHEMBL1079883
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: 4-prenylated xanthones

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: 454.5 ALogp: 4.1
HBD: 3 HBA: 7
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 105.0 Aromatic Rings: 4
Heavy Atoms: 33 QED Weighted: 0.383

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.879 MDCK Permeability: 0.00000997
Pgp-inhibitor: 0.534 Pgp-substrate: 0.946
Human Intestinal Absorption (HIA): 0.07 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.052 Plasma Protein Binding (PPB): 87.11%
Volume Distribution (VD): 0.948 Fu: 10.31%

ADMET: Metabolism

CYP1A2-inhibitor: 0.393 CYP1A2-substrate: 0.936
CYP2C19-inhibitor: 0.058 CYP2C19-substrate: 0.286
CYP2C9-inhibitor: 0.386 CYP2C9-substrate: 0.738
CYP2D6-inhibitor: 0.256 CYP2D6-substrate: 0.292
CYP3A4-inhibitor: 0.227 CYP3A4-substrate: 0.309

ADMET: Excretion

Clearance (CL): 3.261 Half-life (T1/2): 0.113

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.515
Drug-inuced Liver Injury (DILI): 0.808 AMES Toxicity: 0.657
Rat Oral Acute Toxicity: 0.904 Maximum Recommended Daily Dose: 0.946
Skin Sensitization: 0.471 Carcinogencity: 0.858
Eye Corrosion: 0.003 Eye Irritation: 0.015
Respiratory Toxicity: 0.53
*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
ENC002651 0.853 D0Q0PR 0.261
ENC002623 0.765 D0F7CS 0.257
ENC002341 0.710 D06GCK 0.254
ENC002544 0.664 D0K8KX 0.252
ENC004145 0.645 D04UTT 0.246
ENC004314 0.609 D0O6KE 0.240
ENC002916 0.598 D0O1UZ 0.236
ENC006093 0.598 D04AIT 0.235
ENC004538 0.537 D02ZJI 0.229
ENC004537 0.537 D0K5CB 0.229
*Note: the compound similarity was calculated by RDKIT.