NPs Basic Information
|
Name |
Sydowianumol B
|
| Molecular Formula | C16H22O4 | |
| IUPAC Name* |
(3R)-3-heptyl-7,8-dihydroxy-1H-isochromen-4-one
|
|
| SMILES |
CCCCCCC[C@@H]1C(=O)C2=C(CO1)C(=C(C=C2)O)O
|
|
| InChI |
InChI=1S/C16H22O4/c1-2-3-4-5-6-7-14-16(19)11-8-9-13(17)15(18)12(11)10-20-14/h8-9,14,17-18H,2-7,10H2,1H3/t14-/m1/s1
|
|
| InChIKey |
LPPCJEWAWJFATQ-CQSZACIVSA-N
|
|
| Synonyms |
Sydowianumol B
|
|
| CAS | NA | |
| PubChem CID | 146684246 | |
| 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: | 278.34 | ALogp: | 3.9 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.602 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.681 | MDCK Permeability: | 0.00002290 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.957 |
| 30% Bioavailability (F30%): | 0.983 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.146 | Plasma Protein Binding (PPB): | 97.22% |
| Volume Distribution (VD): | 0.402 | Fu: | 2.45% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.764 | CYP1A2-substrate: | 0.766 |
| CYP2C19-inhibitor: | 0.516 | CYP2C19-substrate: | 0.216 |
| CYP2C9-inhibitor: | 0.384 | CYP2C9-substrate: | 0.412 |
| CYP2D6-inhibitor: | 0.524 | CYP2D6-substrate: | 0.472 |
| CYP3A4-inhibitor: | 0.197 | CYP3A4-substrate: | 0.128 |
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ADMET: Excretion
| Clearance (CL): | 4.775 | Half-life (T1/2): | 0.824 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.161 |
| Drug-inuced Liver Injury (DILI): | 0.331 | AMES Toxicity: | 0.778 |
| Rat Oral Acute Toxicity: | 0.461 | Maximum Recommended Daily Dose: | 0.026 |
| Skin Sensitization: | 0.936 | Carcinogencity: | 0.431 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.88 |
| Respiratory Toxicity: | 0.171 |
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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 | ||
| ENC002006 |  |
0.521 | D0L7AS |  |
0.287 | ||
| ENC002062 |  |
0.514 | D07UHS |  |
0.269 | ||
| ENC002053 |  |
0.500 | D0O1UZ |  |
0.266 | ||
| ENC001477 |  |
0.392 | D0XN8C |  |
0.264 | ||
| ENC005187 |  |
0.373 | D0I4DQ |  |
0.263 | ||
| ENC005995 |  |
0.362 | D04VKS |  |
0.252 | ||
| ENC004508 |  |
0.355 | D03ZJE |  |
0.250 | ||
| ENC002935 |  |
0.354 | D00CTS |  |
0.250 | ||
| ENC003233 |  |
0.353 | D0P1FO |  |
0.250 | ||
| ENC000863 |  |
0.349 | D01WUA |  |
0.250 | ||