NPs Basic Information
|
Name |
Oblongolide D
|
| Molecular Formula | C14H20O3 | |
| IUPAC Name* |
(3aS,5aR,7R,9aS,9bR)-7-hydroxy-7,9b-dimethyl-3a,5a,6,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one
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|
| SMILES |
C[C@]1(CC[C@H]2[C@H](C1)C=C[C@H]3[C@@]2(C(=O)OC3)C)O
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|
| InChI |
InChI=1S/C14H20O3/c1-13(16)6-5-11-9(7-13)3-4-10-8-17-12(15)14(10,11)2/h3-4,9-11,16H,5-8H2,1-2H3/t9-,10+,11-,13+,14-/m0/s1
|
|
| InChIKey |
JCMJPNFASWCMBZ-CDCRFNPESA-N
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|
| Synonyms |
Oblongolide D
|
|
| CAS | NA | |
| PubChem CID | 11608364 | |
| 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: | 1.6 |
| 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: | -4.552 | MDCK Permeability: | 0.00002720 |
| Pgp-inhibitor: | 0.316 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.055 |
| 30% Bioavailability (F30%): | 0.196 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.964 | Plasma Protein Binding (PPB): | 47.11% |
| Volume Distribution (VD): | 1.165 | Fu: | 44.12% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.489 | CYP1A2-substrate: | 0.501 |
| CYP2C19-inhibitor: | 0.363 | CYP2C19-substrate: | 0.752 |
| CYP2C9-inhibitor: | 0.075 | CYP2C9-substrate: | 0.076 |
| CYP2D6-inhibitor: | 0.024 | CYP2D6-substrate: | 0.169 |
| CYP3A4-inhibitor: | 0.804 | CYP3A4-substrate: | 0.361 |
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ADMET: Excretion
| Clearance (CL): | 9.806 | Half-life (T1/2): | 0.569 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.073 |
| Drug-inuced Liver Injury (DILI): | 0.115 | AMES Toxicity: | 0.111 |
| Rat Oral Acute Toxicity: | 0.34 | Maximum Recommended Daily Dose: | 0.258 |
| Skin Sensitization: | 0.902 | Carcinogencity: | 0.489 |
| Eye Corrosion: | 0.912 | Eye Irritation: | 0.98 |
| Respiratory Toxicity: | 0.281 |
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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 |  |
0.541 | D0U3GL |  |
0.286 | ||
| ENC002165 |  |
0.541 | D0L2LS |  |
0.273 | ||
| ENC003775 |  |
0.463 | D0Z1XD |  |
0.271 | ||
| ENC002638 |  |
0.403 | D0D1SG |  |
0.269 | ||
| ENC003690 |  |
0.389 | D06AEO |  |
0.269 | ||
| ENC002438 |  |
0.378 | D0C7JF |  |
0.267 | ||
| ENC002654 |  |
0.375 | D0G6AB |  |
0.267 | ||
| ENC005088 |  |
0.338 | D0P0HT |  |
0.266 | ||
| ENC003798 |  |
0.316 | D04GJN |  |
0.264 | ||
| ENC002546 |  |
0.309 | D08PIQ |  |
0.263 | ||