NPs Basic Information
|
Name |
(Z)-lanceol
|
| Molecular Formula | C15H24O | |
| IUPAC Name* |
(2E)-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dien-1-ol
|
|
| SMILES |
CC1=CC[C@H](CC1)C(=C)CC/C=C(\C)/CO
|
|
| InChI |
InChI=1S/C15H24O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7,15-16H,3-4,6,8-11H2,1-2H3/b13-5+/t15-/m1/s1
|
|
| InChIKey |
HBVOEGGRCJCMLG-DTHCKZEYSA-N
|
|
| Synonyms |
(Z)-lanceol; 10067-29-5; Lanceol; (2E)-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dien-1-ol; CHEMBL443875; Q67866092
|
|
| CAS | NA | |
| PubChem CID | 15560069 | |
| ChEMBL ID | CHEMBL443875 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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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 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: | 220.35 | ALogp: | 4.0 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.669 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.46 | MDCK Permeability: | 0.00001330 |
| Pgp-inhibitor: | 0.134 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.919 |
| 30% Bioavailability (F30%): | 0.947 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.986 | Plasma Protein Binding (PPB): | 88.01% |
| Volume Distribution (VD): | 1.851 | Fu: | 7.42% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.463 | CYP1A2-substrate: | 0.169 |
| CYP2C19-inhibitor: | 0.116 | CYP2C19-substrate: | 0.114 |
| CYP2C9-inhibitor: | 0.04 | CYP2C9-substrate: | 0.297 |
| CYP2D6-inhibitor: | 0.064 | CYP2D6-substrate: | 0.656 |
| CYP3A4-inhibitor: | 0.1 | CYP3A4-substrate: | 0.228 |
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ADMET: Excretion
| Clearance (CL): | 9.38 | Half-life (T1/2): | 0.52 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.466 |
| Drug-inuced Liver Injury (DILI): | 0.074 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.931 |
| Skin Sensitization: | 0.932 | Carcinogencity: | 0.654 |
| Eye Corrosion: | 0.331 | Eye Irritation: | 0.904 |
| Respiratory Toxicity: | 0.45 |
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*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 | ||
| ENC001981 |  |
0.735 | D0O1UZ |  |
0.230 | ||
| ENC003092 |  |
0.630 | D05XQE |  |
0.209 | ||
| ENC001066 |  |
0.511 | D03VFL |  |
0.208 | ||
| ENC000555 |  |
0.511 | D0ED7U |  |
0.198 | ||
| ENC001641 |  |
0.441 | D0S7WX |  |
0.188 | ||
| ENC001455 |  |
0.403 | D0P1FO |  |
0.174 | ||
| ENC000369 |  |
0.396 | D0YH0N |  |
0.163 | ||
| ENC003075 |  |
0.375 | D03SXE |  |
0.162 | ||
| ENC001812 |  |
0.357 | D09XWD |  |
0.160 | ||
| ENC001484 |  |
0.349 | D04FBR |  |
0.159 | ||