Natural Product: ENC002954

NPs Basic Information

Download MOL File
Name
globosuxanthone B
Molecular Formula C16H16O8
IUPAC Name*
methyl (1R,2R,3S)-1,2,8-trihydroxy-3-methoxy-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate
SMILES
CO[C@H]1CC2=C(C(=O)C3=C(C=CC=C3O2)O)[C@@]([C@@H]1O)(C(=O)OC)O
InChI
InChI=1S/C16H16O8/c1-22-10-6-9-12(16(21,14(10)19)15(20)23-2)13(18)11-7(17)4-3-5-8(11)24-9/h3-5,10,14,17,19,21H,6H2,1-2H3/t10-,14+,16+/m0/s1
InChIKey
DKCFLWCWQILBFZ-DRZCJDIDSA-N
Synonyms
globosuxanthone B; CHEBI:68713; Q27137133; 1R*,2R*,8-trihydroxy-3S*-methoxy-1,2,3,4-tetrahydroxanthenone-1-carboxylic acid ester; rel-methyl (1R,2R,3S)-1,2,8-trihydroxy-3-methoxy-9-oxo-2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate
CAS NA
PubChem CID 71768066
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: 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: 336.29 ALogp: 0.7
HBD: 3 HBA: 8
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 123.0 Aromatic Rings: 3
Heavy Atoms: 24 QED Weighted: 0.664

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.119 MDCK Permeability: 0.00001160
Pgp-inhibitor: 0.013 Pgp-substrate: 0.199
Human Intestinal Absorption (HIA): 0.089 20% Bioavailability (F20%): 0.013
30% Bioavailability (F30%): 0.776

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.629 Plasma Protein Binding (PPB): 71.15%
Volume Distribution (VD): 1.059 Fu: 33.21%

ADMET: Metabolism

CYP1A2-inhibitor: 0.047 CYP1A2-substrate: 0.962
CYP2C19-inhibitor: 0.019 CYP2C19-substrate: 0.719
CYP2C9-inhibitor: 0.022 CYP2C9-substrate: 0.177
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.188
CYP3A4-inhibitor: 0.048 CYP3A4-substrate: 0.347

ADMET: Excretion

Clearance (CL): 3.045 Half-life (T1/2): 0.746

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.819
Drug-inuced Liver Injury (DILI): 0.966 AMES Toxicity: 0.785
Rat Oral Acute Toxicity: 0.191 Maximum Recommended Daily Dose: 0.02
Skin Sensitization: 0.238 Carcinogencity: 0.026
Eye Corrosion: 0.003 Eye Irritation: 0.017
Respiratory Toxicity: 0.038
*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
ENC004284 1.000 D0S0LZ 0.263
ENC004285 0.789 D0H1AR 0.263
ENC004286 0.628 D08NQZ 0.263
ENC004138 0.608 D0J2NK 0.258
ENC004884 0.603 D01XWG 0.254
ENC002349 0.603 D06GCK 0.252
ENC004287 0.557 D0C9XJ 0.248
ENC004290 0.472 D07VLY 0.248
ENC002671 0.447 D07MGA 0.248
ENC004288 0.429 D06TQZ 0.239
*Note: the compound similarity was calculated by RDKIT.