NPs Basic Information

Name
nigrosporanene A
Molecular Formula C14H22O4
IUPAC Name*
1-(5,6-dihydroxy-2-pent-1-enylcyclohex-3-en-1-yl)-2-hydroxypropan-1-one
SMILES
CCCC=CC1C=CC(O)C(O)C1C(=O)C(C)O
InChI
InChI=1S/C14H22O4/c1-3-4-5-6-10-7-8-11(16)14(18)12(10)13(17)9(2)15/h5-12,14-16,18H,3-4H2,1-2H3/b6-5+/t9?,10-,11+,12+,14-/m0/s1
InChIKey
NXOJQRKEZIOHMJ-LLKYYFRVSA-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: Carbonyl compounds
          • Direct Parent: Acyloins

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: 254.33 ALogp: 0.8
HBD: 3 HBA: 4
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 77.8 Aromatic Rings: 1
Heavy Atoms: 18 QED Weighted: 0.645

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.676 MDCK Permeability: 0.00086089
Pgp-inhibitor: 0 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.112 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.057

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.968 Plasma Protein Binding (PPB): 57.45%
Volume Distribution (VD): 1.381 Fu: 48.44%

ADMET: Metabolism

CYP1A2-inhibitor: 0.033 CYP1A2-substrate: 0.362
CYP2C19-inhibitor: 0.019 CYP2C19-substrate: 0.415
CYP2C9-inhibitor: 0.004 CYP2C9-substrate: 0.778
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.18
CYP3A4-inhibitor: 0.046 CYP3A4-substrate: 0.106

ADMET: Excretion

Clearance (CL): 1.644 Half-life (T1/2): 0.799

ADMET: Toxicity

hERG Blockers: 0.001 Human Hepatotoxicity (H-HT): 0.008
Drug-inuced Liver Injury (DILI): 0.901 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.237 Maximum Recommended Daily Dose: 0.021
Skin Sensitization: 0.054 Carcinogencity: 0.018
Eye Corrosion: 0.007 Eye Irritation: 0.018
Respiratory Toxicity: 0.375
*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
D0N3NO 0.245
D06FEA 0.232
D0Q2XF 0.231
D0V0IX 0.229
D0C6NM 0.227
D05ZTH 0.224
D0Q0EX 0.224
D09CZA 0.220
D0H2YX 0.213
D04RGA 0.212
*Note: the compound similarity was calculated by RDKIT.