Natural Product: ENC001888

NPs Basic Information

Download MOL File
Name
Neoisopulegol
Molecular Formula C10H18O
IUPAC Name*
(1S,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol
SMILES
C[C@@H]1CC[C@H]([C@H](C1)O)C(=C)C
InChI
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1
InChIKey
ZYTMANIQRDEHIO-UTLUCORTSA-N
Synonyms
(+)-Neoisopulegol; Neoisopulegol; Neo-iso-pulegol; Isopulegol; (+/-)-Neoisopulegol; Neoisopulegol, (+)-; Neoisopulegol, (+/-)-; 77CPT33M99; B1A5V2613Y; p-Menth-8-en-3-ol, trans-1,3,trans-1,4-; p-Menth-8-en-3-ol, (1R,3S,4S)-(+)-; 29141-10-4; Neo-isopulegol; (1S,2S,5R)-5-Methyl-2-(1-methylethenyl)cyclohexanol; Rel-(1R,2R,5S)-5-methyl-2-(1-methylethenyl)cyclohexanol; Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, (1R,2R,5S)-rel-; 20549-46-6; DSSTox_CID_27116; DSSTox_RID_82125; DSSTox_GSID_47116; UNII-77CPT33M99; UNII-B1A5V2613Y; SCHEMBL8632368; Tox21_302529; ZINC12153977; CAS-89-79-2; NCGC00256836-01; Q27896693; Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, (1S,2S,5R)-; Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, (1S-(1alpha,2alpha,5beta))-; CYCLOHEXANOL, 5-METHYL-2-(1-METHYLETHENYL)-, (1S-(1.ALPHA.,2.ALPHA.,5.BETA.))-
CAS 20549-46-6
PubChem CID 6553885
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: Monoterpenoids
          • Direct Parent: Menthane monoterpenoids

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: 154.25 ALogp: 3.0
HBD: 1 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.575

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.378 MDCK Permeability: 0.00001990
Pgp-inhibitor: 0.001 Pgp-substrate: 0.175
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.741
30% Bioavailability (F30%): 0.013

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.697 Plasma Protein Binding (PPB): 46.68%
Volume Distribution (VD): 1.352 Fu: 52.84%

ADMET: Metabolism

CYP1A2-inhibitor: 0.46 CYP1A2-substrate: 0.773
CYP2C19-inhibitor: 0.084 CYP2C19-substrate: 0.848
CYP2C9-inhibitor: 0.038 CYP2C9-substrate: 0.606
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.573
CYP3A4-inhibitor: 0.022 CYP3A4-substrate: 0.227

ADMET: Excretion

Clearance (CL): 12.612 Half-life (T1/2): 0.418

ADMET: Toxicity

hERG Blockers: 0.029 Human Hepatotoxicity (H-HT): 0.301
Drug-inuced Liver Injury (DILI): 0.175 AMES Toxicity: 0.099
Rat Oral Acute Toxicity: 0.463 Maximum Recommended Daily Dose: 0.116
Skin Sensitization: 0.712 Carcinogencity: 0.717
Eye Corrosion: 0.979 Eye Irritation: 0.988
Respiratory Toxicity: 0.898
*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
ENC001284 0.568 D04CSZ 0.487
ENC000411 0.526 D04SFH 0.213
ENC000950 0.487 D0V8HA 0.196
ENC000791 0.395 D0O1UZ 0.195
ENC001816 0.349 D00VZZ 0.192
ENC000567 0.349 D04URO 0.190
ENC000578 0.347 D0R7WU 0.189
ENC002860 0.333 D0I2SD 0.183
ENC004701 0.328 D0N6FH 0.181
ENC001526 0.321 D05HXX 0.180
*Note: the compound similarity was calculated by RDKIT.