NPs Basic Information
|
Name |
(1S,6R,7R)-1-methyl-3-methylidene-8-propan-2-yltricyclo[4.4.0.02,7]decane
|
| Molecular Formula | C15H24 | |
| IUPAC Name* |
(1S,6R,7R)-1-methyl-3-methylidene-8-propan-2-yltricyclo[4.4.0.02,7]decane
|
|
| SMILES |
CC(C)C1CC[C@]2([C@H]3[C@@H]1C2C(=C)CC3)C
|
|
| InChI |
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11?,12-,13-,14?,15+/m1/s1
|
|
| InChIKey |
UPVZPMJSRSWJHQ-KYRRZXGASA-N
|
|
| Synonyms |
beta-Ylangene; DTXSID501037132; 20479-06-5
|
|
| CAS | 20479-06-5 | |
| PubChem CID | 25244198 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 204.35 | ALogp: | 4.7 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 15 | QED Weighted: | 0.537 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.498 | MDCK Permeability: | 0.00003290 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.018 |
| 30% Bioavailability (F30%): | 0.297 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.48 | Plasma Protein Binding (PPB): | 90.53% |
| Volume Distribution (VD): | 0.846 | Fu: | 8.48% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.558 | CYP1A2-substrate: | 0.612 |
| CYP2C19-inhibitor: | 0.176 | CYP2C19-substrate: | 0.939 |
| CYP2C9-inhibitor: | 0.308 | CYP2C9-substrate: | 0.22 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.547 |
| CYP3A4-inhibitor: | 0.345 | CYP3A4-substrate: | 0.463 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 15.463 | Half-life (T1/2): | 0.098 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.204 |
| Drug-inuced Liver Injury (DILI): | 0.275 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.335 | Maximum Recommended Daily Dose: | 0.346 |
| Skin Sensitization: | 0.046 | Carcinogencity: | 0.048 |
| Eye Corrosion: | 0.467 | Eye Irritation: | 0.198 |
| Respiratory Toxicity: | 0.845 |
——————————————————————————————————————————
*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 | ||
| ENC000535 |  |
0.577 | D04CSZ |  |
0.321 | ||
| ENC001293 |  |
0.491 | D04VIS |  |
0.267 | ||
| ENC002543 |  |
0.464 | D06XMU |  |
0.250 | ||
| ENC004835 |  |
0.450 | D0F1UL |  |
0.250 | ||
| ENC001878 |  |
0.450 | D07BSQ |  |
0.250 | ||
| ENC002277 |  |
0.450 | D04DJN |  |
0.250 | ||
| ENC002017 |  |
0.448 | D0D2VS |  |
0.244 | ||
| ENC003050 |  |
0.433 | D0G5CF |  |
0.242 | ||
| ENC000976 |  |
0.431 | D08SVH |  |
0.242 | ||
| ENC005456 |  |
0.429 | D0G3SH |  |
0.242 | ||