NPs Basic Information
|
Name |
3Beta-Hydroxyconfertifolin
|
| Molecular Formula | C15H22O3 | |
| IUPAC Name* |
(5aR,7S,9aS)-7-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
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|
| SMILES |
C[C@]12CC[C@@H](C([C@@H]1CCC3=C2COC3=O)(C)C)O
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| InChI |
InChI=1S/C15H22O3/c1-14(2)11-5-4-9-10(8-18-13(9)17)15(11,3)7-6-12(14)16/h11-12,16H,4-8H2,1-3H3/t11-,12-,15+/m0/s1
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|
| InChIKey |
AJWGJOBMBGXSSP-SLEUVZQESA-N
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|
| Synonyms |
3Beta-Hydroxyconfertifolin; CHEMBL2152466; (5aR)-6,6,9abeta-Trimethyl-7beta-hydroxy-1,3,4,5,5aalpha,6,7,8,9,9a-decahydronaphtho[1,2-c]furan-3-one
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|
| CAS | NA | |
| PubChem CID | 21586435 | |
| ChEMBL ID | CHEMBL2152466 |
*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: | 250.33 | ALogp: | 2.3 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.671 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.84 | MDCK Permeability: | 0.00001610 |
| Pgp-inhibitor: | 0.022 | Pgp-substrate: | 0.634 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.041 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.269 | Plasma Protein Binding (PPB): | 91.73% |
| Volume Distribution (VD): | 2.107 | Fu: | 15.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.049 | CYP1A2-substrate: | 0.271 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.533 |
| CYP2C9-inhibitor: | 0.143 | CYP2C9-substrate: | 0.755 |
| CYP2D6-inhibitor: | 0.026 | CYP2D6-substrate: | 0.674 |
| CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.187 |
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ADMET: Excretion
| Clearance (CL): | 16.428 | Half-life (T1/2): | 0.616 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.178 |
| Drug-inuced Liver Injury (DILI): | 0.016 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.976 | Maximum Recommended Daily Dose: | 0.943 |
| Skin Sensitization: | 0.315 | Carcinogencity: | 0.363 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.107 |
| Respiratory Toxicity: | 0.964 |
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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 | ||
| ENC005461 |  |
0.463 | D04VIS |  |
0.360 | ||
| ENC002941 |  |
0.455 | D06XMU |  |
0.301 | ||
| ENC003682 |  |
0.412 | D0K0EK |  |
0.301 | ||
| ENC002748 |  |
0.400 | D0L2LS |  |
0.295 | ||
| ENC002920 |  |
0.392 | D0Z1XD |  |
0.294 | ||
| ENC004580 |  |
0.391 | D0G8BV |  |
0.284 | ||
| ENC004579 |  |
0.391 | D0U3GL |  |
0.279 | ||
| ENC004578 |  |
0.391 | D0D2VS |  |
0.279 | ||
| ENC004581 |  |
0.391 | D0H1QY |  |
0.279 | ||
| ENC004582 |  |
0.391 | D04GJN |  |
0.272 | ||