NPs Basic Information
|
Name |
Stoloniferol B
|
| Molecular Formula | C13H16O3 | |
| IUPAC Name* |
(3S,4R)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
C[C@H]1CC(=O)C2=C(C=C(C(=C2[C@@H]1C)C)O)O
|
|
| InChI |
InChI=1S/C13H16O3/c1-6-4-10(15)13-11(16)5-9(14)8(3)12(13)7(6)2/h5-7,14,16H,4H2,1-3H3/t6-,7+/m0/s1
|
|
| InChIKey |
QRGKYMHXCFTJJI-NKWVEPMBSA-N
|
|
| Synonyms |
Stoloniferol B
|
|
| CAS | NA | |
| PubChem CID | 139583449 | |
| 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: | 220.26 | ALogp: | 3.0 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.703 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.638 | MDCK Permeability: | 0.00001140 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.032 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.818 |
| 30% Bioavailability (F30%): | 0.02 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.341 | Plasma Protein Binding (PPB): | 95.32% |
| Volume Distribution (VD): | 1.112 | Fu: | 3.50% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.915 | CYP1A2-substrate: | 0.93 |
| CYP2C19-inhibitor: | 0.236 | CYP2C19-substrate: | 0.215 |
| CYP2C9-inhibitor: | 0.653 | CYP2C9-substrate: | 0.835 |
| CYP2D6-inhibitor: | 0.623 | CYP2D6-substrate: | 0.269 |
| CYP3A4-inhibitor: | 0.535 | CYP3A4-substrate: | 0.216 |
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ADMET: Excretion
| Clearance (CL): | 14.55 | Half-life (T1/2): | 0.565 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.094 |
| Drug-inuced Liver Injury (DILI): | 0.776 | AMES Toxicity: | 0.315 |
| Rat Oral Acute Toxicity: | 0.528 | Maximum Recommended Daily Dose: | 0.665 |
| Skin Sensitization: | 0.71 | Carcinogencity: | 0.468 |
| Eye Corrosion: | 0.261 | Eye Irritation: | 0.968 |
| Respiratory Toxicity: | 0.888 |
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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 | ||
| ENC003562 |  |
0.459 | D07MGA |  |
0.304 | ||
| ENC005180 |  |
0.414 | D0O1UZ |  |
0.250 | ||
| ENC002045 |  |
0.414 | D0H6QU |  |
0.222 | ||
| ENC004788 |  |
0.400 | D0K7LU |  |
0.213 | ||
| ENC004991 |  |
0.400 | D0S0LZ |  |
0.212 | ||
| ENC004789 |  |
0.390 | D0L7AS |  |
0.208 | ||
| ENC001360 |  |
0.389 | D09EBS |  |
0.208 | ||
| ENC000945 |  |
0.379 | D08LTU |  |
0.206 | ||
| ENC002706 |  |
0.371 | D0P1FO |  |
0.205 | ||
| ENC006107 |  |
0.367 | D06GIP |  |
0.203 | ||