NPs Basic Information
|
Name |
alpha-Acoradiene
|
| Molecular Formula | C15H24 | |
| IUPAC Name* |
(1S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]deca-3,9-diene
|
|
| SMILES |
C[C@H]1CC=C(C12CCC(C=C2)C)C(C)C
|
|
| InChI |
InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h6-7,9,11-13H,5,8,10H2,1-4H3/t12?,13-,15?/m0/s1
|
|
| InChIKey |
XTISJFXWBIASHF-OWYJLGKBSA-N
|
|
| Synonyms |
.alpha.-Acoradiene; CHEBI:172926
|
|
| CAS | NA | |
| PubChem CID | 6429151 | |
| 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: | 204.35 | ALogp: | 4.9 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.524 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.267 | MDCK Permeability: | 0.00001780 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.107 |
| 30% Bioavailability (F30%): | 0.308 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.246 | Plasma Protein Binding (PPB): | 96.62% |
| Volume Distribution (VD): | 3.029 | Fu: | 4.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.46 | CYP1A2-substrate: | 0.588 |
| CYP2C19-inhibitor: | 0.445 | CYP2C19-substrate: | 0.937 |
| CYP2C9-inhibitor: | 0.39 | CYP2C9-substrate: | 0.553 |
| CYP2D6-inhibitor: | 0.446 | CYP2D6-substrate: | 0.75 |
| CYP3A4-inhibitor: | 0.766 | CYP3A4-substrate: | 0.371 |
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ADMET: Excretion
| Clearance (CL): | 5.991 | Half-life (T1/2): | 0.086 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.04 |
| Drug-inuced Liver Injury (DILI): | 0.05 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.117 | Maximum Recommended Daily Dose: | 0.137 |
| Skin Sensitization: | 0.037 | Carcinogencity: | 0.605 |
| Eye Corrosion: | 0.014 | Eye Irritation: | 0.527 |
| Respiratory Toxicity: | 0.494 |
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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 | ||
| ENC000535 |  |
0.302 | D04CSZ |  |
0.228 | ||
| ENC002264 |  |
0.296 | D08KVZ |  |
0.211 | ||
| ENC000872 |  |
0.296 | D0R9VR |  |
0.202 | ||
| ENC001308 |  |
0.286 | D0K7LU |  |
0.200 | ||
| ENC001145 |  |
0.283 | D01CKY |  |
0.196 | ||
| ENC000196 |  |
0.283 | D0W6DG |  |
0.193 | ||
| ENC002224 |  |
0.281 | D0A3HB |  |
0.190 | ||
| ENC002223 |  |
0.281 | D02IOH |  |
0.190 | ||
| ENC001824 |  |
0.281 | D0P0HT |  |
0.189 | ||
| ENC003087 |  |
0.281 | D02LTL |  |
0.188 | ||