NPs Basic Information

Name
Globosporin B
Molecular Formula C9H14O3
IUPAC Name*
4-hydroxy-3-(1-methoxypropyl)cyclopent-2-en-1-one
SMILES
CCC(OC)C1=CC(=O)CC1O
InChI
InChI=1S/C9H14O3/c1-3-9(12-2)7-4-6(10)5-8(7)11/h4,8-9,11H,3,5H2,1-2H3/t8-,9+/m0/s1
InChIKey
FQVITMRTSQFFFM-DTWKUNHWSA-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: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Alcohols and polyols
          • Direct Parent: Secondary alcohols

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: 170.21 ALogp: 0.7
HBD: 1 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 1
Heavy Atoms: 12 QED Weighted: 0.689

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.471 MDCK Permeability: 0.00003240
Pgp-inhibitor: 0.014 Pgp-substrate: 0.065
Human Intestinal Absorption (HIA): 0.019 20% Bioavailability (F20%): 0.03
30% Bioavailability (F30%): 0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.569 Plasma Protein Binding (PPB): 28.99%
Volume Distribution (VD): 1.206 Fu: 82.21%

ADMET: Metabolism

CYP1A2-inhibitor: 0.011 CYP1A2-substrate: 0.228
CYP2C19-inhibitor: 0.016 CYP2C19-substrate: 0.738
CYP2C9-inhibitor: 0.004 CYP2C9-substrate: 0.166
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.276
CYP3A4-inhibitor: 0.008 CYP3A4-substrate: 0.321

ADMET: Excretion

Clearance (CL): 9.169 Half-life (T1/2): 0.905

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.109
Drug-inuced Liver Injury (DILI): 0.431 AMES Toxicity: 0.146
Rat Oral Acute Toxicity: 0.331 Maximum Recommended Daily Dose: 0.049
Skin Sensitization: 0.762 Carcinogencity: 0.059
Eye Corrosion: 0.875 Eye Irritation: 0.944
Respiratory Toxicity: 0.745
*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
ENC004611 1.000 D0CT4D 0.200
ENC003622 0.372 D0R2KF 0.186
ENC002876 0.316 D0Q4XQ 0.184
ENC005579 0.313 D0C1SF 0.183
ENC000980 0.304 D0ZK8H 0.182
ENC005857 0.304 D06WTZ 0.179
ENC005201 0.293 D05OQJ 0.179
ENC005858 0.293 D06HLY 0.175
ENC005200 0.292 D0L1WV 0.174
ENC002838 0.292 D0Z4BV 0.173
*Note: the compound similarity was calculated by RDKIT.