NPs Basic Information
|
Name |
(E)-beta-Santalyl acetate
|
| Molecular Formula | C17H26O2 | |
| IUPAC Name* |
[(E)-2-methyl-5-[(1R,2S,4S)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-enyl] acetate
|
|
| SMILES |
C/C(=C\CC[C@]1([C@@H]2CC[C@@H](C2)C1=C)C)/COC(=O)C
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|
| InChI |
InChI=1S/C17H26O2/c1-12(11-19-14(3)18)6-5-9-17(4)13(2)15-7-8-16(17)10-15/h6,15-16H,2,5,7-11H2,1,3-4H3/b12-6+/t15-,16+,17+/m0/s1
|
|
| InChIKey |
RCFGRZLLBGMERD-FBBRUODGSA-N
|
|
| Synonyms |
(E)-.beta.-Santalyl acetate; (E)-.beta.-Santalol, acetate
|
|
| CAS | NA | |
| PubChem CID | 6427495 | |
| ChEMBL ID | NA |
*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: | 262.4 | ALogp: | 4.6 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.524 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.627 | MDCK Permeability: | 0.00002890 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.101 |
| 30% Bioavailability (F30%): | 0.016 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.923 | Plasma Protein Binding (PPB): | 53.53% |
| Volume Distribution (VD): | 1.002 | Fu: | 58.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.488 | CYP1A2-substrate: | 0.122 |
| CYP2C19-inhibitor: | 0.279 | CYP2C19-substrate: | 0.822 |
| CYP2C9-inhibitor: | 0.134 | CYP2C9-substrate: | 0.203 |
| CYP2D6-inhibitor: | 0.039 | CYP2D6-substrate: | 0.2 |
| CYP3A4-inhibitor: | 0.451 | CYP3A4-substrate: | 0.313 |
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ADMET: Excretion
| Clearance (CL): | 7.895 | Half-life (T1/2): | 0.299 |
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ADMET: Toxicity
| hERG Blockers: | 0.04 | Human Hepatotoxicity (H-HT): | 0.528 |
| Drug-inuced Liver Injury (DILI): | 0.733 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.942 |
| Skin Sensitization: | 0.946 | Carcinogencity: | 0.576 |
| Eye Corrosion: | 0.904 | Eye Irritation: | 0.91 |
| Respiratory Toxicity: | 0.957 |
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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 | ||
| ENC000151 |  |
0.386 | D02CJX |  |
0.245 | ||
| ENC003152 |  |
0.364 | D02CNR |  |
0.240 | ||
| ENC002702 |  |
0.352 | D0X4RS |  |
0.236 | ||
| ENC004490 |  |
0.327 | D05MPX |  |
0.222 | ||
| ENC005830 |  |
0.315 | D01ZOG |  |
0.221 | ||
| ENC000830 |  |
0.310 | D08BDT |  |
0.218 | ||
| ENC001827 |  |
0.310 | D0X7XG |  |
0.218 | ||
| ENC000770 |  |
0.310 | D0V8HA |  |
0.217 | ||
| ENC002301 |  |
0.307 | D09WYX |  |
0.217 | ||
| ENC005261 |  |
0.274 | D0G7KJ |  |
0.208 | ||