NPs Basic Information
|
Name |
altersolanol L
|
| Molecular Formula | C16H20O7 | |
| IUPAC Name* |
(2R,3R,4R,4aS,9aS,10R)-2,3,4,8,10-pentahydroxy-6-methoxy-3-methyl-1,2,4,4a,9a,10-hexahydroanthracen-9-one
|
|
| SMILES |
C[C@]1([C@@H](C[C@H]2[C@H]([C@H]1O)[C@H](C3=C(C2=O)C(=CC(=C3)OC)O)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/h3-4,8,10,12,14-15,17-18,20-22H,5H2,1-2H3/t8-,10+,12-,14-,15+,16+/m0/s1
|
|
| InChIKey |
NDGIDBHYSCKXJM-CBDPYCFPSA-N
|
|
| Synonyms |
altersolanol L; SCHEMBL904385; CHEMBL551302
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|
| CAS | NA | |
| PubChem CID | 42639666 | |
| ChEMBL ID | CHEMBL551302 |
*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: | -0.5 |
| 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: | -5.863 | MDCK Permeability: | 0.00000366 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.914 |
| Human Intestinal Absorption (HIA): | 0.91 | 20% Bioavailability (F20%): | 0.852 |
| 30% Bioavailability (F30%): | 0.991 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.21 | Plasma Protein Binding (PPB): | 67.31% |
| Volume Distribution (VD): | 1.23 | Fu: | 20.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.021 | CYP1A2-substrate: | 0.083 |
| CYP2C19-inhibitor: | 0.006 | CYP2C19-substrate: | 0.384 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.231 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.164 |
| CYP3A4-inhibitor: | 0.004 | CYP3A4-substrate: | 0.106 |
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ADMET: Excretion
| Clearance (CL): | 4.02 | Half-life (T1/2): | 0.428 |
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ADMET: Toxicity
| hERG Blockers: | 0.052 | Human Hepatotoxicity (H-HT): | 0.173 |
| Drug-inuced Liver Injury (DILI): | 0.327 | AMES Toxicity: | 0.611 |
| Rat Oral Acute Toxicity: | 0.469 | Maximum Recommended Daily Dose: | 0.958 |
| Skin Sensitization: | 0.723 | Carcinogencity: | 0.019 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.016 |
| Respiratory Toxicity: | 0.534 |
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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 | ||
| ENC002510 |  |
0.699 | D0R9WP |  |
0.272 | ||
| ENC002898 |  |
0.690 | D0Z1FX |  |
0.263 | ||
| ENC002597 |  |
0.627 | D0I9HF |  |
0.252 | ||
| ENC002081 |  |
0.519 | D0S0LZ |  |
0.250 | ||
| ENC006047 |  |
0.507 | D07MGA |  |
0.245 | ||
| ENC000783 |  |
0.494 | D03DXN |  |
0.243 | ||
| ENC005224 |  |
0.488 | D0AZ8C |  |
0.242 | ||
| ENC002695 |  |
0.475 | D08NQZ |  |
0.239 | ||
| ENC002607 |  |
0.475 | D0R6RC |  |
0.235 | ||
| ENC002159 |  |
0.475 | D0J2NK |  |
0.235 | ||