NPs Basic Information
|
Name |
Acaciicolinol J
|
| Molecular Formula | C15H24O3 | |
| IUPAC Name* |
(6R)-4-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undec-9-en-2-one
|
|
| SMILES |
CC1C(=O)CC(C([C@@]12CCC(=CC2)CO)(C)C)O
|
|
| InChI |
InChI=1S/C15H24O3/c1-10-12(17)8-13(18)14(2,3)15(10)6-4-11(9-16)5-7-15/h4,10,13,16,18H,5-9H2,1-3H3/t10?,13?,15-/m0/s1
|
|
| InChIKey |
IVAZEZHNXPTPQF-KHXKVGHRSA-N
|
|
| Synonyms |
Acaciicolinol J
|
|
| CAS | NA | |
| PubChem CID | 139590769 | |
| 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: | 1.3 |
| 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: | 0.705 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.486 | MDCK Permeability: | 0.00001160 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.975 |
| 30% Bioavailability (F30%): | 0.79 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.797 | Plasma Protein Binding (PPB): | 47.02% |
| Volume Distribution (VD): | 0.773 | Fu: | 45.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.12 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.483 |
| CYP2C9-inhibitor: | 0.013 | CYP2C9-substrate: | 0.317 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.327 |
| CYP3A4-inhibitor: | 0.031 | CYP3A4-substrate: | 0.22 |
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ADMET: Excretion
| Clearance (CL): | 6.57 | Half-life (T1/2): | 0.834 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.161 |
| Drug-inuced Liver Injury (DILI): | 0.078 | AMES Toxicity: | 0.025 |
| Rat Oral Acute Toxicity: | 0.502 | Maximum Recommended Daily Dose: | 0.178 |
| Skin Sensitization: | 0.118 | Carcinogencity: | 0.768 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.266 |
| Respiratory Toxicity: | 0.283 |
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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 | ||
| ENC003906 |  |
0.548 | D0H1QY |  |
0.283 | ||
| ENC003907 |  |
0.548 | D0K0EK |  |
0.274 | ||
| ENC003908 |  |
0.548 | D0CZ1Q |  |
0.274 | ||
| ENC003903 |  |
0.500 | D0L2LS |  |
0.270 | ||
| ENC003913 |  |
0.485 | D07DVK |  |
0.268 | ||
| ENC003905 |  |
0.455 | D0CW1P |  |
0.268 | ||
| ENC003911 |  |
0.455 | D0IT2G |  |
0.268 | ||
| ENC003897 |  |
0.418 | D0G6AB |  |
0.264 | ||
| ENC003912 |  |
0.412 | D04VIS |  |
0.261 | ||
| ENC005118 |  |
0.412 | D0R7JT |  |
0.260 | ||