NPs Basic Information
|
Name |
11α-hydroxycurvularin
|
| Molecular Formula | C16H20O6 | |
| IUPAC Name* |
9,13,15-trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
|
|
| SMILES |
CC1CCCC(O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1
|
|
| InChI |
InChI=1S/C16H20O6/c1-9-3-2-4-11(17)7-13(19)16-10(6-15(21)22-9)5-12(18)8-14(16)20/h5,8-9,11,17-18,20H,2-4,6-7H2,1H3/t9-,11+/m0/s1
|
|
| InChIKey |
QPBNFQKLPIXNFL-GXSJLCMTSA-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: | 308.33 | ALogp: | 1.7 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.635 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.931 | MDCK Permeability: | 0.00002070 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.649 |
| Human Intestinal Absorption (HIA): | 0.182 | 20% Bioavailability (F20%): | 0.914 |
| 30% Bioavailability (F30%): | 0.987 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.309 | Plasma Protein Binding (PPB): | 53.31% |
| Volume Distribution (VD): | 0.567 | Fu: | 46.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.573 | CYP1A2-substrate: | 0.105 |
| CYP2C19-inhibitor: | 0.12 | CYP2C19-substrate: | 0.077 |
| CYP2C9-inhibitor: | 0.178 | CYP2C9-substrate: | 0.904 |
| CYP2D6-inhibitor: | 0.347 | CYP2D6-substrate: | 0.195 |
| CYP3A4-inhibitor: | 0.421 | CYP3A4-substrate: | 0.215 |
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ADMET: Excretion
| Clearance (CL): | 16.046 | Half-life (T1/2): | 0.908 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.124 |
| Drug-inuced Liver Injury (DILI): | 0.741 | AMES Toxicity: | 0.065 |
| Rat Oral Acute Toxicity: | 0.192 | Maximum Recommended Daily Dose: | 0.92 |
| Skin Sensitization: | 0.333 | Carcinogencity: | 0.117 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.04 |
| Respiratory Toxicity: | 0.497 |
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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 | ||
| ENC000974 |  |
1.000 | D07MGA |  |
0.344 | ||
| ENC005137 |  |
0.783 | D04JHN |  |
0.263 | ||
| ENC002313 |  |
0.783 | D00ZFP |  |
0.258 | ||
| ENC002312 |  |
0.783 | D02NSF |  |
0.258 | ||
| ENC001430 |  |
0.710 | D0Z1FX |  |
0.253 | ||
| ENC003117 |  |
0.681 | D03YVO |  |
0.252 | ||
| ENC005642 |  |
0.676 | D01KQA |  |
0.252 | ||
| ENC002286 |  |
0.639 | D0PG8O |  |
0.248 | ||
| ENC002287 |  |
0.639 | D03DXN |  |
0.245 | ||
| ENC005643 |  |
0.639 | D08QMX |  |
0.245 | ||