NPs Basic Information
|
Name |
Acaciicolinol A
|
| Molecular Formula | C15H22O3 | |
| IUPAC Name* |
(5R,6S)-5-hydroxy-1,1,5-trimethyl-4-oxospiro[5.5]undec-9-ene-9-carbaldehyde
|
|
| SMILES |
C[C@@]1(C(=O)CCC([C@@]12CCC(=CC2)C=O)(C)C)O
|
|
| InChI |
InChI=1S/C15H22O3/c1-13(2)7-6-12(17)14(3,18)15(13)8-4-11(10-16)5-9-15/h4,10,18H,5-9H2,1-3H3/t14-,15+/m0/s1
|
|
| InChIKey |
BYNRBVNOJKSHKI-LSDHHAIUSA-N
|
|
| Synonyms |
Acaciicolinol A
|
|
| CAS | NA | |
| PubChem CID | 139590760 | |
| 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: | 250.33 | ALogp: | 1.7 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 54.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.727 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.59 | MDCK Permeability: | 0.00002470 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.044 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.898 | Plasma Protein Binding (PPB): | 69.84% |
| Volume Distribution (VD): | 1.021 | Fu: | 39.34% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.027 | CYP1A2-substrate: | 0.785 |
| CYP2C19-inhibitor: | 0.25 | CYP2C19-substrate: | 0.84 |
| CYP2C9-inhibitor: | 0.054 | CYP2C9-substrate: | 0.574 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.446 |
| CYP3A4-inhibitor: | 0.062 | CYP3A4-substrate: | 0.63 |
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ADMET: Excretion
| Clearance (CL): | 5.196 | Half-life (T1/2): | 0.776 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.766 |
| Drug-inuced Liver Injury (DILI): | 0.066 | AMES Toxicity: | 0.926 |
| Rat Oral Acute Toxicity: | 0.021 | Maximum Recommended Daily Dose: | 0.769 |
| Skin Sensitization: | 0.788 | Carcinogencity: | 0.58 |
| Eye Corrosion: | 0.861 | Eye Irritation: | 0.867 |
| Respiratory Toxicity: | 0.859 |
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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 | ||
| ENC003901 |  |
0.627 | D0Z1XD |  |
0.298 | ||
| ENC003902 |  |
0.627 | D0L2LS |  |
0.284 | ||
| ENC003912 |  |
0.412 | D02CNR |  |
0.276 | ||
| ENC003904 |  |
0.412 | D0H1QY |  |
0.262 | ||
| ENC002905 |  |
0.386 | D04GJN |  |
0.261 | ||
| ENC004436 |  |
0.386 | D0I2SD |  |
0.261 | ||
| ENC003899 |  |
0.384 | D0K0EK |  |
0.259 | ||
| ENC004718 |  |
0.378 | D0G8BV |  |
0.258 | ||
| ENC002907 |  |
0.378 | D0Q6NZ |  |
0.253 | ||
| ENC003910 |  |
0.333 | D0KR5B |  |
0.253 | ||