NPs Basic Information
|
Name |
Alternatain C
|
| Molecular Formula | C18H18O9 | |
| IUPAC Name* |
(6aS,7aR,9S,10aS)-4,7a,9-trihydroxy-2-methoxy-6a-methyl-5-oxo-8,10a-dihydro-7H-[1]benzofuro[5,6-c]isochromene-9-carboxylic acid
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|
| SMILES |
C[C@]12C[C@]3(C[C@](O[C@H]3C=C1C4=C(C(=CC(=C4)OC)O)C(=O)O2)(C(=O)O)O)O
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|
| InChI |
InChI=1S/C18H18O9/c1-16-6-17(23)7-18(24,15(21)22)26-12(17)5-10(16)9-3-8(25-2)4-11(19)13(9)14(20)27-16/h3-5,12,19,23-24H,6-7H2,1-2H3,(H,21,22)/t12-,16-,17+,18-/m0/s1
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|
| InChIKey |
VLBWUASOVMKUPK-BIMQEMHKSA-N
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|
| Synonyms |
Alternatain C
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|
| CAS | NA | |
| PubChem CID | 146683455 | |
| 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: | 378.3 | ALogp: | 0.1 |
| HBD: | 4 | HBA: | 9 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 143.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 27 | QED Weighted: | 0.55 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.804 | MDCK Permeability: | 0.00003000 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.057 |
| Human Intestinal Absorption (HIA): | 0.372 | 20% Bioavailability (F20%): | 0.96 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.16 | Plasma Protein Binding (PPB): | 69.35% |
| Volume Distribution (VD): | 0.983 | Fu: | 19.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.039 | CYP1A2-substrate: | 0.966 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.152 |
| CYP2C9-inhibitor: | 0.043 | CYP2C9-substrate: | 0.124 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.139 |
| CYP3A4-inhibitor: | 0.774 | CYP3A4-substrate: | 0.12 |
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ADMET: Excretion
| Clearance (CL): | 4.341 | Half-life (T1/2): | 0.341 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.181 |
| Drug-inuced Liver Injury (DILI): | 0.767 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.909 |
| Skin Sensitization: | 0.101 | Carcinogencity: | 0.151 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.036 |
| Respiratory Toxicity: | 0.651 |
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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 | ||
| ENC000620 |  |
0.548 | D07MGA |  |
0.252 | ||
| ENC006132 |  |
0.548 | D08NQZ |  |
0.236 | ||
| ENC002173 |  |
0.548 | D0R6RC |  |
0.223 | ||
| ENC000971 |  |
0.548 | D0J2NK |  |
0.223 | ||
| ENC002647 |  |
0.548 | D01XWG |  |
0.222 | ||
| ENC004819 |  |
0.548 | D0C9XJ |  |
0.218 | ||
| ENC005362 |  |
0.548 | D07VLY |  |
0.218 | ||
| ENC004851 |  |
0.548 | D0H0SJ |  |
0.216 | ||
| ENC005177 |  |
0.548 | D05AFR |  |
0.214 | ||
| ENC006131 |  |
0.548 | D02GAC |  |
0.213 | ||