NPs Basic Information
|
Name |
Acaciicolinol F
|
| Molecular Formula | C15H24O3 | |
| IUPAC Name* |
(2S,3S,6S)-9-(hydroxymethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-2,3-diol
|
|
| SMILES |
CC1(C[C@@H]([C@H](C(=C)[C@]12CCC(=CC2)CO)O)O)C
|
|
| InChI |
InChI=1S/C15H24O3/c1-10-13(18)12(17)8-14(2,3)15(10)6-4-11(9-16)5-7-15/h4,12-13,16-18H,1,5-9H2,2-3H3/t12-,13-,15-/m0/s1
|
|
| InChIKey |
HLOIDCWKBJKBMD-YDHLFZDLSA-N
|
|
| Synonyms |
Acaciicolinol F
|
|
| CAS | NA | |
| PubChem CID | 139590765 | |
| 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: | 1.0 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.628 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.556 | MDCK Permeability: | 0.00000965 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.989 |
| 30% Bioavailability (F30%): | 0.989 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.128 | Plasma Protein Binding (PPB): | 47.37% |
| Volume Distribution (VD): | 0.952 | Fu: | 68.03% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.197 |
| CYP2C19-inhibitor: | 0.015 | CYP2C19-substrate: | 0.714 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.184 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.095 |
| CYP3A4-inhibitor: | 0.02 | CYP3A4-substrate: | 0.147 |
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ADMET: Excretion
| Clearance (CL): | 6.525 | Half-life (T1/2): | 0.354 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.322 |
| Drug-inuced Liver Injury (DILI): | 0.047 | AMES Toxicity: | 0.042 |
| Rat Oral Acute Toxicity: | 0.576 | Maximum Recommended Daily Dose: | 0.695 |
| Skin Sensitization: | 0.044 | Carcinogencity: | 0.927 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.187 |
| Respiratory Toxicity: | 0.969 |
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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 | ||
| ENC003904 |  |
0.684 | D04VIS |  |
0.275 | ||
| ENC003903 |  |
0.655 | D0D1SG |  |
0.266 | ||
| ENC003906 |  |
0.574 | D0KR5B |  |
0.266 | ||
| ENC003911 |  |
0.477 | D0V9DZ |  |
0.247 | ||
| ENC003909 |  |
0.455 | D08PIQ |  |
0.247 | ||
| ENC003913 |  |
0.441 | D0R7JT |  |
0.247 | ||
| ENC005118 |  |
0.412 | D03BLF |  |
0.242 | ||
| ENC003912 |  |
0.391 | D0S0NK |  |
0.235 | ||
| ENC003907 |  |
0.391 | D0CW1P |  |
0.230 | ||
| ENC003908 |  |
0.391 | D07DVK |  |
0.230 | ||