NPs Basic Information
|
Name |
Oblongolide H
|
| Molecular Formula | C14H20O3 | |
| IUPAC Name* |
(3aS,5aR,7R,8S,9aS,9bR)-8-hydroxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one
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|
| SMILES |
C[C@@H]1C[C@@H]2C=C[C@@H]3COC(=O)[C@@]3([C@H]2C[C@@H]1O)C
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|
| InChI |
InChI=1S/C14H20O3/c1-8-5-9-3-4-10-7-17-13(16)14(10,2)11(9)6-12(8)15/h3-4,8-12,15H,5-7H2,1-2H3/t8-,9+,10-,11+,12+,14+/m1/s1
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|
| InChIKey |
ABJNPCNYMQEGPD-BZRINJCVSA-N
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|
| Synonyms |
Oblongolide H
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|
| CAS | NA | |
| PubChem CID | 11564923 | |
| 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: | 236.31 | ALogp: | 1.9 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 17 | QED Weighted: | 0.519 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.612 | MDCK Permeability: | 0.00003460 |
| Pgp-inhibitor: | 0.832 | Pgp-substrate: | 0.055 |
| Human Intestinal Absorption (HIA): | 0.045 | 20% Bioavailability (F20%): | 0.937 |
| 30% Bioavailability (F30%): | 0.954 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.938 | Plasma Protein Binding (PPB): | 65.62% |
| Volume Distribution (VD): | 1.115 | Fu: | 30.60% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.446 | CYP1A2-substrate: | 0.307 |
| CYP2C19-inhibitor: | 0.041 | CYP2C19-substrate: | 0.744 |
| CYP2C9-inhibitor: | 0.032 | CYP2C9-substrate: | 0.059 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.179 |
| CYP3A4-inhibitor: | 0.705 | CYP3A4-substrate: | 0.337 |
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ADMET: Excretion
| Clearance (CL): | 13.104 | Half-life (T1/2): | 0.69 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.071 |
| Drug-inuced Liver Injury (DILI): | 0.116 | AMES Toxicity: | 0.079 |
| Rat Oral Acute Toxicity: | 0.917 | Maximum Recommended Daily Dose: | 0.243 |
| Skin Sensitization: | 0.874 | Carcinogencity: | 0.43 |
| Eye Corrosion: | 0.914 | Eye Irritation: | 0.979 |
| Respiratory Toxicity: | 0.872 |
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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 | ||
| ENC002637 |  |
1.000 | D00GOS |  |
0.245 | ||
| ENC002170 |  |
0.541 | D03IKT |  |
0.245 | ||
| ENC002638 |  |
0.423 | D08PIQ |  |
0.237 | ||
| ENC003771 |  |
0.312 | D0D2TN |  |
0.237 | ||
| ENC002438 |  |
0.308 | D0CZ1Q |  |
0.237 | ||
| ENC003792 |  |
0.303 | D04SFH |  |
0.237 | ||
| ENC000816 |  |
0.296 | D0Z1FX |  |
0.233 | ||
| ENC002508 |  |
0.294 | D0F1EX |  |
0.232 | ||
| ENC003132 |  |
0.289 | D0S3WH |  |
0.226 | ||
| ENC003460 |  |
0.288 | D0V9DZ |  |
0.224 | ||