NPs Basic Information

Name
cladoscyclitol C
Molecular Formula C12H22O4
IUPAC Name*
6-(hydroxymethyl)-5-pentylcyclohex-5-ene-1,2,4-triol
SMILES
CCCCCC1=C(CO)C(O)C(O)CC1O
InChI
InChI=1S/C12H22O4/c1-2-3-4-5-8-9(7-13)12(16)11(15)6-10(8)14/h10-16H,2-7H2,1H3/t10-,11+,12+/m0/s1
InChIKey
XUROSAIBLRQNMC-QJPTWQEYSA-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: Cyclitols and derivatives

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: 230.3 ALogp: 0.3
HBD: 4 HBA: 4
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 80.9 Aromatic Rings: 1
Heavy Atoms: 16 QED Weighted: 0.415

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.913 MDCK Permeability: 0.00058296
Pgp-inhibitor: 0.001 Pgp-substrate: 0.075
Human Intestinal Absorption (HIA): 0.797 20% Bioavailability (F20%): 0.523
30% Bioavailability (F30%): 0.967

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.345 Plasma Protein Binding (PPB): 47.41%
Volume Distribution (VD): 1.244 Fu: 48.12%

ADMET: Metabolism

CYP1A2-inhibitor: 0.051 CYP1A2-substrate: 0.061
CYP2C19-inhibitor: 0.011 CYP2C19-substrate: 0.084
CYP2C9-inhibitor: 0.001 CYP2C9-substrate: 0.251
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.116
CYP3A4-inhibitor: 0.003 CYP3A4-substrate: 0.092

ADMET: Excretion

Clearance (CL): 2.23 Half-life (T1/2): 0.635

ADMET: Toxicity

hERG Blockers: 0.029 Human Hepatotoxicity (H-HT): 0.097
Drug-inuced Liver Injury (DILI): 0.513 AMES Toxicity: 0.228
Rat Oral Acute Toxicity: 0.143 Maximum Recommended Daily Dose: 0.226
Skin Sensitization: 0.111 Carcinogencity: 0.093
Eye Corrosion: 0.003 Eye Irritation: 0.162
Respiratory Toxicity: 0.066
*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
ENC004772 0.630 D0HR8Z 0.361
ENC004770 0.548 D0Z4EI 0.263
ENC004325 0.375 D0V0IX 0.256
ENC002066 0.368 D0D0ZD 0.250
ENC004324 0.367 D01WUA 0.245
ENC004172 0.367 D06FEA 0.244
ENC004171 0.367 D0I4DQ 0.244
ENC004174 0.354 D0XN8C 0.244
ENC004175 0.354 D09SRR 0.242
ENC004769 0.354 D0MU9L 0.241
*Note: the compound similarity was calculated by RDKIT.