NPs Basic Information
|
Name |
(-)-(7S,8R)-8-hydroxysydowic acid
|
| Molecular Formula | C15H20O5 | |
| IUPAC Name* |
3-hydroxy-4-[(2S,3R)-3-hydroxy-2,6,6-trimethyloxan-2-yl]benzoic acid
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|
| SMILES |
C[C@@]1([C@@H](CCC(O1)(C)C)O)C2=C(C=C(C=C2)C(=O)O)O
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|
| InChI |
InChI=1S/C15H20O5/c1-14(2)7-6-12(17)15(3,20-14)10-5-4-9(13(18)19)8-11(10)16/h4-5,8,12,16-17H,6-7H2,1-3H3,(H,18,19)/t12-,15+/m1/s1
|
|
| InChIKey |
SSBNXPFUYGSWLX-DOMZBBRYSA-N
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|
| Synonyms |
(-)-(7S,8R)-8-hydroxysydowic acid
|
|
| CAS | NA | |
| PubChem CID | 139588348 | |
| 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: | 280.32 | ALogp: | 1.5 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.775 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.098 | MDCK Permeability: | 0.00001790 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.016 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.082 |
| 30% Bioavailability (F30%): | 0.578 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.108 | Plasma Protein Binding (PPB): | 76.77% |
| Volume Distribution (VD): | 0.414 | Fu: | 31.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.554 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.046 | CYP2C9-substrate: | 0.236 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.134 |
| CYP3A4-inhibitor: | 0.043 | CYP3A4-substrate: | 0.123 |
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ADMET: Excretion
| Clearance (CL): | 8.279 | Half-life (T1/2): | 0.865 |
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ADMET: Toxicity
| hERG Blockers: | 0.036 | Human Hepatotoxicity (H-HT): | 0.607 |
| Drug-inuced Liver Injury (DILI): | 0.9 | AMES Toxicity: | 0.055 |
| Rat Oral Acute Toxicity: | 0.077 | Maximum Recommended Daily Dose: | 0.049 |
| Skin Sensitization: | 0.174 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.25 |
| Respiratory Toxicity: | 0.18 |
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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 | ||
| ENC002280 |  |
0.651 | D0N0RU |  |
0.323 | ||
| ENC002187 |  |
0.651 | D0C4YC |  |
0.281 | ||
| ENC004190 |  |
0.552 | D01WJL |  |
0.281 | ||
| ENC004191 |  |
0.552 | D0BA6T |  |
0.260 | ||
| ENC004193 |  |
0.522 | D01CKY |  |
0.258 | ||
| ENC004192 |  |
0.522 | D0V9EN |  |
0.257 | ||
| ENC003405 |  |
0.500 | D0T7ZQ |  |
0.255 | ||
| ENC004186 |  |
0.500 | D07HBX |  |
0.250 | ||
| ENC004187 |  |
0.500 | D08HVR |  |
0.250 | ||
| ENC004350 |  |
0.439 | D08QMX |  |
0.250 | ||