NPs Basic Information

Name
Nigrosporione B
Molecular Formula C9H14O4
IUPAC Name*
(4R,5R)-4,5-bis(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one
SMILES
C[C@@]1([C@@H](C(=CC1=O)OC)CO)CO
InChI
InChI=1S/C9H14O4/c1-9(5-11)6(4-10)7(13-2)3-8(9)12/h3,6,10-11H,4-5H2,1-2H3/t6-,9+/m1/s1
InChIKey
MSZSQOJGELKKNS-MUWHJKNJSA-N
Synonyms
Nigrosporione B
CAS NA
PubChem CID 146684212
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Vinylogous esters
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Vinylogous esters

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: 186.2 ALogp: -0.4
HBD: 2 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.657

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.914 MDCK Permeability: 0.00015916
Pgp-inhibitor: 0.002 Pgp-substrate: 0.485
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.616 Plasma Protein Binding (PPB): 38.43%
Volume Distribution (VD): 0.558 Fu: 78.21%

ADMET: Metabolism

CYP1A2-inhibitor: 0.012 CYP1A2-substrate: 0.382
CYP2C19-inhibitor: 0.016 CYP2C19-substrate: 0.826
CYP2C9-inhibitor: 0.006 CYP2C9-substrate: 0.097
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.064
CYP3A4-inhibitor: 0.018 CYP3A4-substrate: 0.605

ADMET: Excretion

Clearance (CL): 3.226 Half-life (T1/2): 0.951

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.09
Drug-inuced Liver Injury (DILI): 0.823 AMES Toxicity: 0.109
Rat Oral Acute Toxicity: 0.022 Maximum Recommended Daily Dose: 0.011
Skin Sensitization: 0.458 Carcinogencity: 0.024
Eye Corrosion: 0.881 Eye Irritation: 0.987
Respiratory Toxicity: 0.952
*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
ENC004168 1.000 D04VIS 0.186
ENC004966 0.426 D0R2KF 0.181
ENC004965 0.426 D0Q4XQ 0.176
ENC004169 0.383 D0CL9S 0.176
ENC004170 0.383 D07MUN 0.175
ENC005579 0.383 D05OQJ 0.172
ENC004165 0.380 D03UVS 0.171
ENC004166 0.380 D02PWM 0.171
ENC001525 0.347 D09JBP 0.170
ENC005472 0.347 D02XJY 0.169
*Note: the compound similarity was calculated by RDKIT.