Natural Product: ENC002651

NPs Basic Information

Download MOL File
Name
Tajixanthone hydrate
Molecular Formula C25H30O8
IUPAC Name*
(1R,2S)-8-[(2S)-2,3-dihydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one;hydrate
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)O)O)O.O
InChI
InChI=1S/C25H28O7.H2O/c1-11(2)14-10-31-23-12(3)8-16-19(20(23)21(14)28)22(29)18-15(26)7-6-13(24(18)32-16)9-17(27)25(4,5)30;/h6-8,14,17,21,26-28,30H,1,9-10H2,2-5H3;1H2/t14-,17+,21-;/m1./s1
InChIKey
OWNCSJANCRIYNY-OKLLSCIYSA-N
Synonyms
Tajixanthone hydrate; CHEMBL456494
CAS NA
PubChem CID 44581699
ChEMBL ID CHEMBL456494
*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: 458.5 ALogp: 2.4
HBD: 5 HBA: 8
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 117.0 Aromatic Rings: 4
Heavy Atoms: 33 QED Weighted: 0.346

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.02 MDCK Permeability: 0.00000905
Pgp-inhibitor: 0.035 Pgp-substrate: 0.955
Human Intestinal Absorption (HIA): 0.112 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.044 Plasma Protein Binding (PPB): 86.88%
Volume Distribution (VD): 1.004 Fu: 9.60%

ADMET: Metabolism

CYP1A2-inhibitor: 0.333 CYP1A2-substrate: 0.696
CYP2C19-inhibitor: 0.033 CYP2C19-substrate: 0.186
CYP2C9-inhibitor: 0.302 CYP2C9-substrate: 0.766
CYP2D6-inhibitor: 0.132 CYP2D6-substrate: 0.199
CYP3A4-inhibitor: 0.144 CYP3A4-substrate: 0.18

ADMET: Excretion

Clearance (CL): 3.052 Half-life (T1/2): 0.156

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.557
Drug-inuced Liver Injury (DILI): 0.855 AMES Toxicity: 0.672
Rat Oral Acute Toxicity: 0.91 Maximum Recommended Daily Dose: 0.953
Skin Sensitization: 0.269 Carcinogencity: 0.826
Eye Corrosion: 0.003 Eye Irritation: 0.022
Respiratory Toxicity: 0.188
*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
ENC002697 0.853 D0K8KX 0.267
ENC002623 0.781 D04AIT 0.250
ENC002341 0.724 D0F7CS 0.243
ENC004145 0.642 D0Q0PR 0.241
ENC004314 0.634 D0O1UZ 0.240
ENC002544 0.630 D06GCK 0.238
ENC002916 0.610 D0O6KE 0.234
ENC006093 0.610 D0K5CB 0.234
ENC004537 0.555 D02ZJI 0.234
ENC004538 0.555 D04UTT 0.231
*Note: the compound similarity was calculated by RDKIT.