NPs Basic Information
|
Name |
1β-hydroxy momilactone A
|
| Molecular Formula | C20H26O4 | |
| IUPAC Name* |
5-ethenyl-15-hydroxy-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-11,13-dione
|
|
| SMILES |
C=CC1(C)CCC2C(=CC3OC(=O)C4(C)C(=O)CC(O)C2(C)C34)C1
|
|
| InChI |
InChI=1S/C20H26O4/c1-5-18(2)7-6-12-11(10-18)8-13-16-19(12,3)14(21)9-15(22)20(16,4)17(23)24-13/h5,8,12-14,16,21H,1,6-7,9-10H2,2-4H3/t12-,13-,14-,16-,18-,19+,20+/m1/s1
|
|
| InChIKey |
NVSXVFUZBHZDDM-ZIHBBDEJSA-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: | 330.42 | ALogp: | 2.8 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 4 |
| Heavy Atoms: | 24 | QED Weighted: | 0.453 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.83 | MDCK Permeability: | 0.00002740 |
| Pgp-inhibitor: | 0.574 | Pgp-substrate: | 0.042 |
| Human Intestinal Absorption (HIA): | 0.105 | 20% Bioavailability (F20%): | 0.126 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.985 | Plasma Protein Binding (PPB): | 60.79% |
| Volume Distribution (VD): | 0.816 | Fu: | 42.40% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.014 | CYP1A2-substrate: | 0.674 |
| CYP2C19-inhibitor: | 0.065 | CYP2C19-substrate: | 0.837 |
| CYP2C9-inhibitor: | 0.044 | CYP2C9-substrate: | 0.17 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.185 |
| CYP3A4-inhibitor: | 0.895 | CYP3A4-substrate: | 0.58 |
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ADMET: Excretion
| Clearance (CL): | 10.238 | Half-life (T1/2): | 0.11 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.073 |
| Drug-inuced Liver Injury (DILI): | 0.137 | AMES Toxicity: | 0.044 |
| Rat Oral Acute Toxicity: | 0.817 | Maximum Recommended Daily Dose: | 0.397 |
| Skin Sensitization: | 0.017 | Carcinogencity: | 0.461 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.015 |
| Respiratory Toxicity: | 0.965 |
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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 | ||
| ENC003257 |  |
0.390 | D0G6AB |  |
0.283 | ||
| ENC002056 |  |
0.360 | D0D2VS |  |
0.260 | ||
| ENC002832 |  |
0.347 | D0H2MO |  |
0.260 | ||
| ENC003406 |  |
0.337 | D0Q6NZ |  |
0.260 | ||
| ENC001297 |  |
0.329 | D04VIS |  |
0.255 | ||
| ENC001409 |  |
0.327 | D0H1QY |  |
0.253 | ||
| ENC002903 |  |
0.323 | D0K0EK |  |
0.253 | ||
| ENC002007 |  |
0.320 | D0G8BV |  |
0.252 | ||
| ENC002394 |  |
0.315 | D0W2EK |  |
0.252 | ||
| ENC001928 |  |
0.315 | D0L2LS |  |
0.250 | ||