Natural Product: ENC002414

NPs Basic Information

Download MOL File
Name
Cyclonerotriol
Molecular Formula C15H28O3
IUPAC Name*
(E,6R)-6-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhept-2-ene-1,6-diol
SMILES
C[C@H]1[C@@H](CC[C@@]1(C)O)[C@@](C)(CC/C=C(\C)/CO)O
InChI
InChI=1S/C15H28O3/c1-11(10-16)6-5-8-15(4,18)13-7-9-14(3,17)12(13)2/h6,12-13,16-18H,5,7-10H2,1-4H3/b11-6+/t12-,13+,14+,15+/m0/s1
InChIKey
QGUPPGVBDCWDSK-BSYVWGKESA-N
Synonyms
Cyclonerotriol; Cyclonerotriol-; 57689-00-6; 37C72E679V; (2E,6R)-6-((1R,2S,3R)-3-Hydroxy-2,3-dimethylcyclopentyl)-2-methyl-2-heptene-1,6-diol; (E,6R)-6-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhept-2-ene-1,6-diol; 2-Heptene-1,6-diol, 6-((1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl)-2-methyl-, (2E,6R)-; UNII-37C72E679V; Q27896946; 2-HEPTENE-1,6-DIOL, 6-(3-HYDROXY-2,3-DIMETHYLCYCLOPENTYL)-2-METHYL-, (1R-(1.ALPHA.(2E,6R*),2.BETA.,3.BETA.))-; 2-Heptene-1,6-diol, 6-(3-hydroxy-2,3-dimethylcyclopentyl)-2-methyl-, (1R-(1alpha(2E,6R*),2beta,3beta))-
CAS 57689-00-6
PubChem CID 21596370
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Sesquiterpenoids

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: 256.38 ALogp: 2.0
HBD: 3 HBA: 3
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 60.7 Aromatic Rings: 1
Heavy Atoms: 18 QED Weighted: 0.663

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.282 MDCK Permeability: 0.00002130
Pgp-inhibitor: 0.001 Pgp-substrate: 0.027
Human Intestinal Absorption (HIA): 0.34 20% Bioavailability (F20%): 0.064
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.955 Plasma Protein Binding (PPB): 71.42%
Volume Distribution (VD): 1.016 Fu: 30.69%

ADMET: Metabolism

CYP1A2-inhibitor: 0.034 CYP1A2-substrate: 0.308
CYP2C19-inhibitor: 0.033 CYP2C19-substrate: 0.791
CYP2C9-inhibitor: 0.019 CYP2C9-substrate: 0.216
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.119
CYP3A4-inhibitor: 0.042 CYP3A4-substrate: 0.233

ADMET: Excretion

Clearance (CL): 5.378 Half-life (T1/2): 0.807

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.036
Drug-inuced Liver Injury (DILI): 0.068 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.01 Maximum Recommended Daily Dose: 0.022
Skin Sensitization: 0.778 Carcinogencity: 0.028
Eye Corrosion: 0.91 Eye Irritation: 0.959
Respiratory Toxicity: 0.019
*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
ENC000952 0.750 D07QKN 0.254
ENC004079 0.576 D0W6DG 0.221
ENC004078 0.532 D0T2PL 0.217
ENC003948 0.532 D02VPX 0.210
ENC004067 0.500 D05BTM 0.206
ENC005830 0.400 D05XQE 0.202
ENC005926 0.368 D08PIQ 0.200
ENC003627 0.350 D02ZGI 0.194
ENC001455 0.343 D03VFL 0.190
ENC004728 0.338 D0X7XG 0.187
*Note: the compound similarity was calculated by RDKIT.