NPs Basic Information
|
Name |
Sydonol
|
| Molecular Formula | C15H24O3 | |
| IUPAC Name* |
5-(hydroxymethyl)-2-(2-hydroxy-6-methylheptan-2-yl)phenol
|
|
| SMILES |
CC(C)CCCC(C)(C1=C(C=C(C=C1)CO)O)O
|
|
| InChI |
InChI=1S/C15H24O3/c1-11(2)5-4-8-15(3,18)13-7-6-12(10-16)9-14(13)17/h6-7,9,11,16-18H,4-5,8,10H2,1-3H3
|
|
| InChIKey |
YOBQORBMRZQKGS-UHFFFAOYSA-N
|
|
| Synonyms |
Sydonol; MEGxm0_000413; ACon0_000487; 77782-90-2
|
|
| CAS | NA | |
| PubChem CID | 24011597 | |
| 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: | 3.2 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.723 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.3 | MDCK Permeability: | 0.00002130 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.362 |
| 30% Bioavailability (F30%): | 0.03 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.869 | Plasma Protein Binding (PPB): | 73.84% |
| Volume Distribution (VD): | 2.612 | Fu: | 32.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.352 | CYP1A2-substrate: | 0.581 |
| CYP2C19-inhibitor: | 0.245 | CYP2C19-substrate: | 0.795 |
| CYP2C9-inhibitor: | 0.305 | CYP2C9-substrate: | 0.814 |
| CYP2D6-inhibitor: | 0.413 | CYP2D6-substrate: | 0.202 |
| CYP3A4-inhibitor: | 0.22 | CYP3A4-substrate: | 0.436 |
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ADMET: Excretion
| Clearance (CL): | 11.71 | Half-life (T1/2): | 0.724 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.031 |
| Drug-inuced Liver Injury (DILI): | 0.041 | AMES Toxicity: | 0.098 |
| Rat Oral Acute Toxicity: | 0.046 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.64 | Carcinogencity: | 0.026 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.559 |
| Respiratory Toxicity: | 0.018 |
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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 | ||
| ENC002564 |  |
0.690 | D0K5CB |  |
0.348 | ||
| ENC005624 |  |
0.578 | D02ZJI |  |
0.348 | ||
| ENC004442 |  |
0.578 | D0BA6T |  |
0.318 | ||
| ENC002943 |  |
0.567 | D0SS4P |  |
0.310 | ||
| ENC002786 |  |
0.516 | D0Y6KO |  |
0.306 | ||
| ENC003302 |  |
0.493 | D06GIP |  |
0.305 | ||
| ENC002383 |  |
0.471 | D0P7JZ |  |
0.304 | ||
| ENC002565 |  |
0.471 | D0T7OW |  |
0.300 | ||
| ENC002688 |  |
0.463 | D03LGG |  |
0.298 | ||
| ENC003301 |  |
0.449 | D0U5CE |  |
0.298 | ||