Natural Product: ENC000952

NPs Basic Information

Download MOL File
Name
Cyclonerodiol
Molecular Formula C15H28O2
IUPAC Name*
(1R,2S,3R)-3-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-1,2-dimethylcyclopentan-1-ol
SMILES
C[C@H]1[C@@H](CC[C@@]1(C)O)[C@@](C)(CCC=C(C)C)O
InChI
InChI=1S/C15H28O2/c1-11(2)7-6-9-15(5,17)13-8-10-14(4,16)12(13)3/h7,12-13,16-17H,6,8-10H2,1-5H3/t12-,13+,14+,15+/m0/s1
InChIKey
ZBJPVPFEDGYYBD-GBJTYRQASA-N
Synonyms
Cyclonerodiol; 28834-06-2; 4ZP8FLH4RC; UNII-4ZP8FLH4RC; DTXSID80183022; (1R,2S,3R)-3-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-1,2-dimethylcyclopentan-1-ol; Cyclopentanemethanol, 3-hydroxy-alpha,2,3-trimethyl-alpha-(4-methyl-3-penten-1-yl)-, (alphaR,1R,2S,3R)-; Cyclopentanemethanol, 3-hydroxy-alpha,2,3-trimethyl-alpha-(4-methyl-3-pentenyl)-, (1R-(1alpha(R*),2beta,3beta))-
CAS 28834-06-2
PubChem CID 168840
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: 240.38 ALogp: 3.2
HBD: 2 HBA: 2
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 1
Heavy Atoms: 17 QED Weighted: 0.728

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.307 MDCK Permeability: 0.00001970
Pgp-inhibitor: 0.551 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.015 20% Bioavailability (F20%): 0.895
30% Bioavailability (F30%): 0.021

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.214 Plasma Protein Binding (PPB): 91.63%
Volume Distribution (VD): 1.35 Fu: 6.58%

ADMET: Metabolism

CYP1A2-inhibitor: 0.126 CYP1A2-substrate: 0.389
CYP2C19-inhibitor: 0.126 CYP2C19-substrate: 0.883
CYP2C9-inhibitor: 0.078 CYP2C9-substrate: 0.776
CYP2D6-inhibitor: 0.029 CYP2D6-substrate: 0.112
CYP3A4-inhibitor: 0.066 CYP3A4-substrate: 0.233

ADMET: Excretion

Clearance (CL): 8.19 Half-life (T1/2): 0.345

ADMET: Toxicity

hERG Blockers: 0.025 Human Hepatotoxicity (H-HT): 0.257
Drug-inuced Liver Injury (DILI): 0.079 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.011 Maximum Recommended Daily Dose: 0.011
Skin Sensitization: 0.469 Carcinogencity: 0.101
Eye Corrosion: 0.898 Eye Irritation: 0.965
Respiratory Toxicity: 0.022
*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
ENC002414 0.750 D0W6DG 0.275
ENC004079 0.579 D0M1PQ 0.273
ENC004078 0.559 D07QKN 0.267
ENC003948 0.559 D0X7XG 0.233
ENC004067 0.525 D03VFL 0.220
ENC001455 0.450 D02VPX 0.204
ENC005926 0.429 D0S7WX 0.202
ENC003627 0.368 D05BTM 0.200
ENC002152 0.367 D0T2PL 0.200
ENC002289 0.358 D05XQE 0.195
*Note: the compound similarity was calculated by RDKIT.