NPs Basic Information
|
Name |
Acaciicolinol I
|
| Molecular Formula | C15H24O3 | |
| IUPAC Name* |
(1R,6S,10S)-10-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undec-8-en-2-one
|
|
| SMILES |
C[C@H]1C(=O)CCC([C@]12CC=C([C@H](C2)O)CO)(C)C
|
|
| InChI |
InChI=1S/C15H24O3/c1-10-12(17)5-6-14(2,3)15(10)7-4-11(9-16)13(18)8-15/h4,10,13,16,18H,5-9H2,1-3H3/t10-,13-,15-/m0/s1
|
|
| InChIKey |
IGRNLIKXFWTOFX-XEGUGMAKSA-N
|
|
| Synonyms |
Acaciicolinol I
|
|
| CAS | NA | |
| PubChem CID | 139590768 | |
| 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: | 1.5 |
| 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: | -4.483 | MDCK Permeability: | 0.00001130 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.732 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.977 |
| 30% Bioavailability (F30%): | 0.959 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.271 | Plasma Protein Binding (PPB): | 52.63% |
| Volume Distribution (VD): | 0.945 | Fu: | 59.57% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.148 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.742 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.159 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.172 |
| CYP3A4-inhibitor: | 0.044 | CYP3A4-substrate: | 0.217 |
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ADMET: Excretion
| Clearance (CL): | 8.307 | Half-life (T1/2): | 0.858 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.146 |
| Drug-inuced Liver Injury (DILI): | 0.41 | AMES Toxicity: | 0.078 |
| Rat Oral Acute Toxicity: | 0.929 | Maximum Recommended Daily Dose: | 0.945 |
| Skin Sensitization: | 0.36 | Carcinogencity: | 0.941 |
| Eye Corrosion: | 0.143 | Eye Irritation: | 0.764 |
| Respiratory Toxicity: | 0.911 |
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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 | ||
 |
D0CZ1Q |  |
0.274 | ||||
|
D08PIQ |  |
0.274 | ||||
|
D0L2LS |  |
0.270 | ||||
|
D0IT2G |  |
0.268 | ||||
|
D0CW1P |  |
0.268 | ||||
|
D07DVK |  |
0.268 | ||||
|
D0D1SG |  |
0.266 | ||||
|
D0KR5B |  |
0.266 | ||||
|
D0G6AB |  |
0.264 | ||||
|
D04SFH |  |
0.261 | ||||