NPs Basic Information
|
Name |
Lamellicolic anhydride
|
| Molecular Formula | C13H8O6 | |
| IUPAC Name* |
2,4,12-trihydroxy-8-methyl-3-oxatricyclo[7.3.1.05,13]trideca-1,4,7,9(13),11-pentaene-6,10-dione
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|
| SMILES |
CC1=CC(=O)C2=C(OC(=C3C2=C1C(=O)C=C3O)O)O
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|
| InChI |
InChI=1S/C13H8O6/c1-4-2-5(14)9-11-8(4)6(15)3-7(16)10(11)13(18)19-12(9)17/h2-3,16-18H,1H3
|
|
| InChIKey |
NVARQLOCVDEUPQ-UHFFFAOYSA-N
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|
| Synonyms |
Lamellicolic anhydride; 41758-46-7
|
|
| CAS | NA | |
| PubChem CID | 135779135 | |
| 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: | 260.2 | ALogp: | 0.3 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.567 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.258 | MDCK Permeability: | 0.00000432 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.095 | 20% Bioavailability (F20%): | 0.016 |
| 30% Bioavailability (F30%): | 0.935 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.015 | Plasma Protein Binding (PPB): | 81.11% |
| Volume Distribution (VD): | 0.887 | Fu: | 15.08% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.828 | CYP1A2-substrate: | 0.24 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.053 |
| CYP2C9-inhibitor: | 0.19 | CYP2C9-substrate: | 0.294 |
| CYP2D6-inhibitor: | 0.095 | CYP2D6-substrate: | 0.144 |
| CYP3A4-inhibitor: | 0.036 | CYP3A4-substrate: | 0.023 |
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ADMET: Excretion
| Clearance (CL): | 1.248 | Half-life (T1/2): | 0.745 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.095 |
| Drug-inuced Liver Injury (DILI): | 0.954 | AMES Toxicity: | 0.207 |
| Rat Oral Acute Toxicity: | 0.099 | Maximum Recommended Daily Dose: | 0.26 |
| Skin Sensitization: | 0.854 | Carcinogencity: | 0.082 |
| Eye Corrosion: | 0.064 | Eye Irritation: | 0.756 |
| Respiratory Toxicity: | 0.273 |
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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 | ||
| ENC002018 |  |
0.438 | D04AIT |  |
0.346 | ||
| ENC001652 |  |
0.431 | D0K8KX |  |
0.321 | ||
| ENC001574 |  |
0.431 | D06GCK |  |
0.290 | ||
| ENC005647 |  |
0.421 | D07MGA |  |
0.258 | ||
| ENC002516 |  |
0.421 | D0G7IY |  |
0.248 | ||
| ENC004844 |  |
0.400 | D0O6KE |  |
0.245 | ||
| ENC002024 |  |
0.400 | D0FA2O |  |
0.241 | ||
| ENC003471 |  |
0.400 | D06FVX |  |
0.240 | ||
| ENC001622 |  |
0.400 | D0G4KG |  |
0.238 | ||
| ENC004197 |  |
0.388 | D06NSS |  |
0.227 | ||