NPs Basic Information
|
Name |
altersolanol K
|
| Molecular Formula | C16H20O7 | |
| IUPAC Name* |
(1R,2R,3R,4aS,9aR,10R)-1,2,3,5,10-pentahydroxy-7-methoxy-2-methyl-1,3,4,4a,9a,10-hexahydroanthracen-9-one
|
|
| SMILES |
C[C@]1([C@@H](C[C@H]2[C@H]([C@H]1O)C(=O)C3=C([C@@H]2O)C(=CC(=C3)OC)O)O)O
|
|
| InChI |
InChI=1S/C16H20O7/c1-16(22)10(18)5-8-12(15(16)21)14(20)7-3-6(23-2)4-9(17)11(7)13(8)19/h3-4,8,10,12-13,15,17-19,21-22H,5H2,1-2H3/t8-,10+,12-,13+,15+,16+/m0/s1
|
|
| InChIKey |
WCDSEXBCUGEBMO-YFVPKAEFSA-N
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|
| Synonyms |
altersolanol K; SCHEMBL904367; CHEMBL552249
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|
| CAS | NA | |
| PubChem CID | 42639665 | |
| ChEMBL ID | CHEMBL552249 |
*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: | 324.32 | ALogp: | -1.1 |
| HBD: | 5 | HBA: | 7 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 127.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.498 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.641 | MDCK Permeability: | 0.00001040 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.934 |
| Human Intestinal Absorption (HIA): | 0.725 | 20% Bioavailability (F20%): | 0.029 |
| 30% Bioavailability (F30%): | 0.869 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.631 | Plasma Protein Binding (PPB): | 69.92% |
| Volume Distribution (VD): | 1.184 | Fu: | 27.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.067 | CYP1A2-substrate: | 0.116 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.586 |
| CYP2C9-inhibitor: | 0.007 | CYP2C9-substrate: | 0.84 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.24 |
| CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.161 |
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ADMET: Excretion
| Clearance (CL): | 3.834 | Half-life (T1/2): | 0.458 |
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ADMET: Toxicity
| hERG Blockers: | 0.165 | Human Hepatotoxicity (H-HT): | 0.453 |
| Drug-inuced Liver Injury (DILI): | 0.26 | AMES Toxicity: | 0.36 |
| Rat Oral Acute Toxicity: | 0.439 | Maximum Recommended Daily Dose: | 0.928 |
| Skin Sensitization: | 0.3 | Carcinogencity: | 0.007 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.068 |
| Respiratory Toxicity: | 0.603 |
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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 | ||
| ENC002081 |  |
0.690 | D0R9WP |  |
0.261 | ||
| ENC002598 |  |
0.627 | D0Z1FX |  |
0.250 | ||
| ENC002510 |  |
0.531 | D0S0LZ |  |
0.239 | ||
| ENC002898 |  |
0.519 | D07VLY |  |
0.237 | ||
| ENC000783 |  |
0.494 | D0C9XJ |  |
0.237 | ||
| ENC002488 |  |
0.476 | D0I9HF |  |
0.234 | ||
| ENC002522 |  |
0.476 | D01XWG |  |
0.233 | ||
| ENC003587 |  |
0.452 | D03DXN |  |
0.231 | ||
| ENC005224 |  |
0.452 | D0H1AR |  |
0.229 | ||
| ENC000958 |  |
0.452 | D08NQZ |  |
0.229 | ||