NPs Basic Information
|
Name |
Acaciicolinol L
|
| Molecular Formula | C15H22O3 | |
| IUPAC Name* |
(6S)-2-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undeca-1,9-dien-3-one
|
|
| SMILES |
CC1=C(C(=O)CC([C@@]12CCC(=CC2)CO)(C)C)O
|
|
| InChI |
InChI=1S/C15H22O3/c1-10-13(18)12(17)8-14(2,3)15(10)6-4-11(9-16)5-7-15/h4,16,18H,5-9H2,1-3H3/t15-/m0/s1
|
|
| InChIKey |
WYRZSGDQHHYAMD-HNNXBMFYSA-N
|
|
| Synonyms |
Acaciicolinol L
|
|
| CAS | NA | |
| PubChem CID | 139590771 | |
| 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: | 2 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.698 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.54 | MDCK Permeability: | 0.00002110 |
| Pgp-inhibitor: | 0.017 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.835 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.504 | Plasma Protein Binding (PPB): | 86.09% |
| Volume Distribution (VD): | 0.418 | Fu: | 19.67% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.055 | CYP1A2-substrate: | 0.29 |
| CYP2C19-inhibitor: | 0.097 | CYP2C19-substrate: | 0.686 |
| CYP2C9-inhibitor: | 0.042 | CYP2C9-substrate: | 0.282 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.376 |
| CYP3A4-inhibitor: | 0.088 | CYP3A4-substrate: | 0.216 |
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ADMET: Excretion
| Clearance (CL): | 5.686 | Half-life (T1/2): | 0.62 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.131 |
| Drug-inuced Liver Injury (DILI): | 0.178 | AMES Toxicity: | 0.409 |
| Rat Oral Acute Toxicity: | 0.136 | Maximum Recommended Daily Dose: | 0.232 |
| Skin Sensitization: | 0.761 | Carcinogencity: | 0.828 |
| Eye Corrosion: | 0.013 | Eye Irritation: | 0.794 |
| Respiratory Toxicity: | 0.649 |
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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 | ||
| ENC003905 |  |
0.477 | D0IL7L |  |
0.240 | ||
| ENC003909 |  |
0.455 | D0IX6I |  |
0.240 | ||
| ENC003903 |  |
0.455 | D0I5DS |  |
0.235 | ||
| ENC003912 |  |
0.433 | D0G8BV |  |
0.231 | ||
| ENC003906 |  |
0.412 | D02CNR |  |
0.225 | ||
| ENC003913 |  |
0.400 | D0A2AJ |  |
0.225 | ||
| ENC005034 |  |
0.380 | D0F2AK |  |
0.223 | ||
| ENC003907 |  |
0.371 | D0H1QY |  |
0.222 | ||
| ENC003908 |  |
0.371 | D0G6AB |  |
0.222 | ||
| ENC000588 |  |
0.348 | D04VIS |  |
0.221 | ||