NPs Basic Information

Name
globosumone C
Molecular Formula C13H16O7
IUPAC Name*
[(3S,4S)-3,4-dihydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate
SMILES
CC1=CC(=CC(=C1C(=O)OCC(=O)[C@H]([C@H](C)O)O)O)O
InChI
InChI=1S/C13H16O7/c1-6-3-8(15)4-9(16)11(6)13(19)20-5-10(17)12(18)7(2)14/h3-4,7,12,14-16,18H,5H2,1-2H3/t7-,12-/m0/s1
InChIKey
QKZBVIRYEJQQDG-MADCSZMMSA-N
Synonyms
globosumone C; CHEBI:68707; CHEMBL507850; 2'-oxo-3'R,4'S-dihydroxypentyl orsellinate; Q27137128; (3S,4S)-3,4-dihydroxy-2-oxopentyl 2,4-dihydroxy-6-methylbenzoate
CAS NA
PubChem CID 44583956
ChEMBL ID CHEMBL507850
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: p-Hydroxybenzoic acid alk

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: 284.26 ALogp: 0.9
HBD: 4 HBA: 7
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 124.0 Aromatic Rings: 1
Heavy Atoms: 20 QED Weighted: 0.573

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.325 MDCK Permeability: 0.00000530
Pgp-inhibitor: 0.001 Pgp-substrate: 0.962
Human Intestinal Absorption (HIA): 0.026 20% Bioavailability (F20%): 0.299
30% Bioavailability (F30%): 0.043

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.424 Plasma Protein Binding (PPB): 77.86%
Volume Distribution (VD): 0.659 Fu: 27.12%

ADMET: Metabolism

CYP1A2-inhibitor: 0.486 CYP1A2-substrate: 0.09
CYP2C19-inhibitor: 0.037 CYP2C19-substrate: 0.061
CYP2C9-inhibitor: 0.013 CYP2C9-substrate: 0.753
CYP2D6-inhibitor: 0.048 CYP2D6-substrate: 0.218
CYP3A4-inhibitor: 0.037 CYP3A4-substrate: 0.106

ADMET: Excretion

Clearance (CL): 14.272 Half-life (T1/2): 0.947

ADMET: Toxicity

hERG Blockers: 0.08 Human Hepatotoxicity (H-HT): 0.075
Drug-inuced Liver Injury (DILI): 0.3 AMES Toxicity: 0.117
Rat Oral Acute Toxicity: 0.008 Maximum Recommended Daily Dose: 0.019
Skin Sensitization: 0.203 Carcinogencity: 0.023
Eye Corrosion: 0.004 Eye Irritation: 0.231
Respiratory Toxicity: 0.065
*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
ENC002155 0.700 D02UFG 0.296
ENC004206 0.591 D0I3RO 0.264
ENC002928 0.590 D0I8FI 0.260
ENC005228 0.590 D0M8RC 0.253
ENC004205 0.563 D0Q4TK 0.253
ENC000729 0.536 D08HUC 0.244
ENC003332 0.516 D0U0OT 0.243
ENC005901 0.514 D04XEG 0.242
ENC005900 0.483 D0Y6KO 0.241
ENC000674 0.482 D08HVR 0.236
*Note: the compound similarity was calculated by RDKIT.