NPs Basic Information
|
Name |
6-O-Demethyl-4-dehydroxyaltersolanol A
|
| Molecular Formula | C15H14O7 | |
| IUPAC Name* |
1,2,3,6,8-pentahydroxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
|
|
| SMILES |
CC1(O)CC2=C(C(=O)c3c(O)cc(O)cc3C2=O)C(O)C1O
|
|
| InChI |
InChI=1S/C15H14O7/c1-15(22)4-7-10(13(20)14(15)21)12(19)9-6(11(7)18)2-5(16)3-8(9)17/h2-3,13-14,16-17,20-22H,4H2,1H3/t13-,14+,15-/m0/s1
|
|
| InChIKey |
SEYPVJXNGBWMFY-ZNMIVQPWSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 306.27 | ALogp: | -0.4 |
| HBD: | 5 | HBA: | 7 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 135.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.458 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.074 | MDCK Permeability: | 0.00000428 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.049 |
| Human Intestinal Absorption (HIA): | 0.882 | 20% Bioavailability (F20%): | 0.723 |
| 30% Bioavailability (F30%): | 0.994 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.021 | Plasma Protein Binding (PPB): | 96.64% |
| Volume Distribution (VD): | 0.692 | Fu: | 7.15% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.543 | CYP1A2-substrate: | 0.145 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.055 |
| CYP2C9-inhibitor: | 0.077 | CYP2C9-substrate: | 0.31 |
| CYP2D6-inhibitor: | 0.097 | CYP2D6-substrate: | 0.177 |
| CYP3A4-inhibitor: | 0.089 | CYP3A4-substrate: | 0.071 |
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ADMET: Excretion
| Clearance (CL): | 8.924 | Half-life (T1/2): | 0.757 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.065 |
| Drug-inuced Liver Injury (DILI): | 0.899 | AMES Toxicity: | 0.707 |
| Rat Oral Acute Toxicity: | 0.033 | Maximum Recommended Daily Dose: | 0.051 |
| Skin Sensitization: | 0.926 | Carcinogencity: | 0.019 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.39 |
| Respiratory Toxicity: | 0.451 |
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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 | ||
| ENC003587 |  |
0.776 | D07MGA |  |
0.308 | ||
| ENC000783 |  |
0.551 | D0R9WP |  |
0.291 | ||
| ENC004679 |  |
0.526 | D0H1AR |  |
0.279 | ||
| ENC000941 |  |
0.519 | D08NQZ |  |
0.279 | ||
| ENC000958 |  |
0.506 | D0R6RC |  |
0.274 | ||
| ENC003536 |  |
0.451 | D0J2NK |  |
0.274 | ||
| ENC004746 |  |
0.451 | D0K8KX |  |
0.269 | ||
| ENC000335 |  |
0.443 | D0S0LZ |  |
0.268 | ||
| ENC000934 |  |
0.441 | D07JHH |  |
0.263 | ||
| ENC000880 |  |
0.438 | D04AIT |  |
0.261 | ||