NPs Basic Information
|
Name |
wortmannine H
|
| Molecular Formula | C13H18O3 | |
| IUPAC Name* |
1-[2-(hydroxymethyl)-3-methoxyphenyl]pent-3-en-1-ol
|
|
| SMILES |
CC=CCC(O)c1cccc(OC)c1CO
|
|
| InChI |
InChI=1S/C13H18O3/c1-3-4-7-12(15)10-6-5-8-13(16-2)11(10)9-14/h3-6,8,12,14-15H,7,9H2,1-2H3/b4-3+/t12-/m0/s1
|
|
| InChIKey |
RXBCOFFKCFIGCE-PCAWENJQSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 222.28 | ALogp: | 2.2 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.753 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.588 | MDCK Permeability: | 0.00002640 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.029 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.751 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.393 | Plasma Protein Binding (PPB): | 25.48% |
| Volume Distribution (VD): | 1.293 | Fu: | 60.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.213 | CYP1A2-substrate: | 0.876 |
| CYP2C19-inhibitor: | 0.053 | CYP2C19-substrate: | 0.786 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.791 |
| CYP2D6-inhibitor: | 0.091 | CYP2D6-substrate: | 0.873 |
| CYP3A4-inhibitor: | 0.031 | CYP3A4-substrate: | 0.428 |
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ADMET: Excretion
| Clearance (CL): | 9.185 | Half-life (T1/2): | 0.913 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.013 |
| Drug-inuced Liver Injury (DILI): | 0.025 | AMES Toxicity: | 0.342 |
| Rat Oral Acute Toxicity: | 0.018 | Maximum Recommended Daily Dose: | 0.087 |
| Skin Sensitization: | 0.232 | Carcinogencity: | 0.473 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.651 |
| Respiratory Toxicity: | 0.047 |
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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 | ||
| ENC004091 |  |
0.537 | D02XJY |  |
0.310 | ||
| ENC004379 |  |
0.460 | D09GYT |  |
0.292 | ||
| ENC005504 |  |
0.417 | D0FN7J |  |
0.282 | ||
| ENC004657 |  |
0.358 | D0E9CD |  |
0.276 | ||
| ENC002694 |  |
0.356 | D02ZJI |  |
0.271 | ||
| ENC001982 |  |
0.355 | D0K5CB |  |
0.271 | ||
| ENC004378 |  |
0.347 | D0F2PO |  |
0.267 | ||
| ENC000168 |  |
0.345 | D03LGG |  |
0.265 | ||
| ENC004659 |  |
0.344 | D0U5CE |  |
0.265 | ||
| ENC002881 |  |
0.339 | D0O6IU |  |
0.262 | ||