NPs Basic Information
|
Name |
Phomomane
|
| Molecular Formula | C15H26O3 | |
| IUPAC Name* |
4,5-dihydroxy-4,8a-dimethyl-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
|
|
| SMILES |
CC(C)C1CCC2(C)C(=O)CCC(C)(O)C2C1O
|
|
| InChI |
InChI=1S/C15H26O3/c1-9(2)10-5-7-14(3)11(16)6-8-15(4,18)13(14)12(10)17/h9-10,12-13,17-18H,5-8H2,1-4H3/t10-,12-,13+,14-,15+/m1/s1
|
|
| InChIKey |
TWXJOBQSLRCOQR-LFHLZQBKSA-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: | 254.37 | ALogp: | 2.1 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.756 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.568 | MDCK Permeability: | 0.00001940 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.245 |
| 30% Bioavailability (F30%): | 0.146 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.974 | Plasma Protein Binding (PPB): | 73.77% |
| Volume Distribution (VD): | 0.749 | Fu: | 29.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.014 | CYP1A2-substrate: | 0.532 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.913 |
| CYP2C9-inhibitor: | 0.036 | CYP2C9-substrate: | 0.733 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.232 |
| CYP3A4-inhibitor: | 0.064 | CYP3A4-substrate: | 0.449 |
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ADMET: Excretion
| Clearance (CL): | 14.595 | Half-life (T1/2): | 0.707 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.374 |
| Drug-inuced Liver Injury (DILI): | 0.076 | AMES Toxicity: | 0.171 |
| Rat Oral Acute Toxicity: | 0.219 | Maximum Recommended Daily Dose: | 0.026 |
| Skin Sensitization: | 0.039 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.031 |
| Respiratory Toxicity: | 0.473 |
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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 | ||
| ENC004915 |  |
0.481 | D0K0EK |  |
0.325 | ||
| ENC003266 |  |
0.481 | D04CSZ |  |
0.310 | ||
| ENC002017 |  |
0.429 | D0H1QY |  |
0.288 | ||
| ENC005930 |  |
0.415 | D0L2LS |  |
0.287 | ||
| ENC005929 |  |
0.415 | D0Z1XD |  |
0.286 | ||
| ENC005928 |  |
0.415 | D04GJN |  |
0.278 | ||
| ENC003050 |  |
0.394 | D0I2SD |  |
0.278 | ||
| ENC003125 |  |
0.385 | D06XMU |  |
0.277 | ||
| ENC002278 |  |
0.382 | D01CKY |  |
0.275 | ||
| ENC001779 |  |
0.373 | D0D2VS |  |
0.271 | ||