NPs Basic Information
|
Name |
Spiroacaciicolide B
|
| Molecular Formula | C15H24O3 | |
| IUPAC Name* |
1-[(4S,5S)-4-hydroxy-8-(hydroxymethyl)-1,1-dimethylspiro[4.5]dec-8-en-4-yl]ethanone
|
|
| SMILES |
CC(=O)[C@@]1(CCC([C@@]12CCC(=CC2)CO)(C)C)O
|
|
| InChI |
InChI=1S/C15H24O3/c1-11(17)15(18)9-8-13(2,3)14(15)6-4-12(10-16)5-7-14/h4,16,18H,5-10H2,1-3H3/t14-,15-/m1/s1
|
|
| InChIKey |
GBWWGMITFQSFTI-HUUCEWRRSA-N
|
|
| Synonyms |
Spiroacaciicolide B
|
|
| CAS | NA | |
| PubChem CID | 139590772 | |
| 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: | 252.35 | ALogp: | 1.1 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.743 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.561 | MDCK Permeability: | 0.00001150 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.076 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.963 |
| 30% Bioavailability (F30%): | 0.927 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.679 | Plasma Protein Binding (PPB): | 73.58% |
| Volume Distribution (VD): | 0.768 | Fu: | 34.35% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.027 | CYP1A2-substrate: | 0.887 |
| CYP2C19-inhibitor: | 0.04 | CYP2C19-substrate: | 0.804 |
| CYP2C9-inhibitor: | 0.021 | CYP2C9-substrate: | 0.102 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.066 |
| CYP3A4-inhibitor: | 0.046 | CYP3A4-substrate: | 0.829 |
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ADMET: Excretion
| Clearance (CL): | 6.283 | Half-life (T1/2): | 0.579 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.803 |
| Drug-inuced Liver Injury (DILI): | 0.172 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.078 | Maximum Recommended Daily Dose: | 0.843 |
| Skin Sensitization: | 0.379 | Carcinogencity: | 0.981 |
| Eye Corrosion: | 0.236 | Eye Irritation: | 0.945 |
| Respiratory Toxicity: | 0.977 |
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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 | ||
| ENC003913 |  |
0.661 | D04GJN |  |
0.318 | ||
| ENC003911 |  |
0.433 | D0I2SD |  |
0.318 | ||
| ENC003902 |  |
0.433 | D02CNR |  |
0.289 | ||
| ENC003901 |  |
0.433 | D06AEO |  |
0.280 | ||
| ENC003900 |  |
0.412 | D0IX6I |  |
0.280 | ||
| ENC003909 |  |
0.412 | D0KR5B |  |
0.280 | ||
| ENC003906 |  |
0.412 | D0R7JT |  |
0.274 | ||
| ENC003905 |  |
0.391 | D0D1SG |  |
0.266 | ||
| ENC003903 |  |
0.371 | D0IL7L |  |
0.266 | ||
| ENC003899 |  |
0.365 | D0P0HT |  |
0.263 | ||