NPs Basic Information
|
Name |
Oblongolide V
|
| Molecular Formula | C16H24O4 | |
| IUPAC Name* |
(2S,4aS,6aR,7R,8S,10aS,10bR)-2,7-dihydroxy-2,8,10b-trimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one
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|
| SMILES |
C[C@H]1CC[C@H]2[C@H]([C@@H]1O)C=C[C@H]3[C@@]2(C(=O)[C@@](OC3)(C)O)C
|
|
| InChI |
InChI=1S/C16H24O4/c1-9-4-7-12-11(13(9)17)6-5-10-8-20-16(3,19)14(18)15(10,12)2/h5-6,9-13,17,19H,4,7-8H2,1-3H3/t9-,10+,11+,12-,13+,15-,16-/m0/s1
|
|
| InChIKey |
ZVEYAIMRDBXWPO-DDTYTHBRSA-N
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|
| Synonyms |
Oblongolide V
|
|
| CAS | NA | |
| PubChem CID | 44471977 | |
| 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: | 280.36 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.666 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.567 | MDCK Permeability: | 0.00004380 |
| Pgp-inhibitor: | 0.784 | Pgp-substrate: | 0.321 |
| Human Intestinal Absorption (HIA): | 0.035 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.471 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.942 | Plasma Protein Binding (PPB): | 59.89% |
| Volume Distribution (VD): | 1.075 | Fu: | 42.49% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.035 | CYP1A2-substrate: | 0.93 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.816 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.031 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.119 |
| CYP3A4-inhibitor: | 0.661 | CYP3A4-substrate: | 0.563 |
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ADMET: Excretion
| Clearance (CL): | 8.357 | Half-life (T1/2): | 0.808 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.374 |
| Drug-inuced Liver Injury (DILI): | 0.178 | AMES Toxicity: | 0.031 |
| Rat Oral Acute Toxicity: | 0.405 | Maximum Recommended Daily Dose: | 0.499 |
| Skin Sensitization: | 0.545 | Carcinogencity: | 0.489 |
| Eye Corrosion: | 0.692 | Eye Irritation: | 0.732 |
| Respiratory Toxicity: | 0.952 |
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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 | ||
| ENC003781 |  |
0.458 | D0S3WH |  |
0.294 | ||
| ENC005218 |  |
0.446 | D06AEO |  |
0.289 | ||
| ENC002637 |  |
0.423 | D0N6FH |  |
0.279 | ||
| ENC002165 |  |
0.423 | D04SFH |  |
0.271 | ||
| ENC002170 |  |
0.403 | D08PIQ |  |
0.270 | ||
| ENC003185 |  |
0.329 | D0CZ1Q |  |
0.270 | ||
| ENC002222 |  |
0.329 | D0F1UL |  |
0.269 | ||
| ENC005945 |  |
0.325 | D0P0HT |  |
0.260 | ||
| ENC001954 |  |
0.313 | D06XMU |  |
0.256 | ||
| ENC003074 |  |
0.311 | D04DJN |  |
0.256 | ||