NPs Basic Information
|
Name |
12-keto-10,11-dehydrocurvularine
|
| Molecular Formula | C16H16O6 | |
| IUPAC Name* |
13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,8,11-trione
|
|
| SMILES |
CC1CCC(=O)C=CC(=O)c2c(O)cc(O)cc2CC(=O)O1
|
|
| InChI |
InChI=1S/C16H16O6/c1-9-2-3-11(17)4-5-13(19)16-10(7-15(21)22-9)6-12(18)8-14(16)20/h4-6,8-9,18,20H,2-3,7H2,1H3/b5-4+/t9-/m0/s1
|
|
| InChIKey |
FIUUIKLWOVOUAE-MOVJSRMASA-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: | 304.3 | ALogp: | 1.7 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 100.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.713 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.151 | MDCK Permeability: | 0.00002530 |
| Pgp-inhibitor: | 0.026 | Pgp-substrate: | 0.6 |
| Human Intestinal Absorption (HIA): | 0.05 | 20% Bioavailability (F20%): | 0.185 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.109 | Plasma Protein Binding (PPB): | 63.47% |
| Volume Distribution (VD): | 0.571 | Fu: | 57.47% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.398 | CYP1A2-substrate: | 0.086 |
| CYP2C19-inhibitor: | 0.163 | CYP2C19-substrate: | 0.055 |
| CYP2C9-inhibitor: | 0.262 | CYP2C9-substrate: | 0.872 |
| CYP2D6-inhibitor: | 0.233 | CYP2D6-substrate: | 0.336 |
| CYP3A4-inhibitor: | 0.446 | CYP3A4-substrate: | 0.219 |
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ADMET: Excretion
| Clearance (CL): | 15.796 | Half-life (T1/2): | 0.942 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.149 |
| Drug-inuced Liver Injury (DILI): | 0.559 | AMES Toxicity: | 0.144 |
| Rat Oral Acute Toxicity: | 0.021 | Maximum Recommended Daily Dose: | 0.925 |
| Skin Sensitization: | 0.72 | Carcinogencity: | 0.126 |
| Eye Corrosion: | 0.091 | Eye Irritation: | 0.418 |
| Respiratory Toxicity: | 0.819 |
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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 | ||
| ENC005643 |  |
0.710 | D07MGA |  |
0.330 | ||
| ENC005419 |  |
0.710 | D0H6QU |  |
0.258 | ||
| ENC005417 |  |
0.710 | D04AIT |  |
0.255 | ||
| ENC001849 |  |
0.710 | D0K8KX |  |
0.250 | ||
| ENC002287 |  |
0.710 | D0J4IX |  |
0.245 | ||
| ENC002286 |  |
0.710 | D0R6BI |  |
0.240 | ||
| ENC003140 |  |
0.616 | D0A3ZU |  |
0.237 | ||
| ENC001430 |  |
0.595 | D00YZD |  |
0.233 | ||
| ENC000974 |  |
0.558 | D00ZFP |  |
0.232 | ||
| ENC005644 |  |
0.558 | D0U7GK |  |
0.228 | ||