NPs Basic Information
|
Name |
Spiroacaciicolide C
|
| Molecular Formula | C15H24O4 | |
| IUPAC Name* |
1-[(2S,4S,5S)-2,4-dihydroxy-8-(hydroxymethyl)-1,1-dimethylspiro[4.5]dec-8-en-4-yl]ethanone
|
|
| SMILES |
CC(=O)[C@@]1(C[C@@H](C([C@@]12CCC(=CC2)CO)(C)C)O)O
|
|
| InChI |
InChI=1S/C15H24O4/c1-10(17)15(19)8-12(18)13(2,3)14(15)6-4-11(9-16)5-7-14/h4,12,16,18-19H,5-9H2,1-3H3/t12-,14+,15+/m0/s1
|
|
| InChIKey |
LMYQDJNTDDQNQR-NWANDNLSSA-N
|
|
| Synonyms |
Spiroacaciicolide C
|
|
| CAS | NA | |
| PubChem CID | 139590773 | |
| 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: | 268.35 | ALogp: | 0.1 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.665 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.738 | MDCK Permeability: | 0.00000722 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.994 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.975 |
| 30% Bioavailability (F30%): | 0.952 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.516 | Plasma Protein Binding (PPB): | 34.24% |
| Volume Distribution (VD): | 0.519 | Fu: | 63.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.557 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.771 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.081 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.058 |
| CYP3A4-inhibitor: | 0.032 | CYP3A4-substrate: | 0.624 |
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ADMET: Excretion
| Clearance (CL): | 5.039 | Half-life (T1/2): | 0.642 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.774 |
| Drug-inuced Liver Injury (DILI): | 0.098 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.62 | Maximum Recommended Daily Dose: | 0.969 |
| Skin Sensitization: | 0.486 | Carcinogencity: | 0.975 |
| Eye Corrosion: | 0.096 | Eye Irritation: | 0.669 |
| Respiratory Toxicity: | 0.988 |
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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 | ||
| ENC003912 |  |
0.661 | D0P0HT |  |
0.312 | ||
| ENC003909 |  |
0.485 | D0R7JT |  |
0.309 | ||
| ENC003906 |  |
0.463 | D0D1SG |  |
0.301 | ||
| ENC003903 |  |
0.463 | D0KR5B |  |
0.301 | ||
| ENC003905 |  |
0.441 | D08PIQ |  |
0.295 | ||
| ENC005118 |  |
0.441 | D0CW1P |  |
0.289 | ||
| ENC003911 |  |
0.400 | D0IT2G |  |
0.289 | ||
| ENC003902 |  |
0.400 | D07DVK |  |
0.289 | ||
| ENC003901 |  |
0.400 | D0I2SD |  |
0.283 | ||
| ENC003908 |  |
0.361 | D04GJN |  |
0.283 | ||