NPs Basic Information
|
Name |
Rubralactone
|
| Molecular Formula | C14H12O6 | |
| IUPAC Name* |
1,6-dihydroxy-8-methoxy-1-methyl-2H-cyclopenta[c]isochromene-3,5-dione
|
|
| SMILES |
CC1(CC(=O)C2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O
|
|
| InChI |
InChI=1S/C14H12O6/c1-14(18)5-9(16)12-11(14)7-3-6(19-2)4-8(15)10(7)13(17)20-12/h3-4,15,18H,5H2,1-2H3
|
|
| InChIKey |
JIMDQSVIYNZSDI-UHFFFAOYSA-N
|
|
| Synonyms |
Rubralactone; 1,6-dihydroxy-8-methoxy-1-methyl-2H-cyclopenta[c]isochromene-3,5-dione
|
|
| CAS | NA | |
| PubChem CID | 71593242 | |
| 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: | 276.24 | ALogp: | 0.7 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.824 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.887 | MDCK Permeability: | 0.00002110 |
| Pgp-inhibitor: | 0.112 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.097 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.582 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.112 | Plasma Protein Binding (PPB): | 79.01% |
| Volume Distribution (VD): | 1.2 | Fu: | 21.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.943 | CYP1A2-substrate: | 0.892 |
| CYP2C19-inhibitor: | 0.093 | CYP2C19-substrate: | 0.139 |
| CYP2C9-inhibitor: | 0.208 | CYP2C9-substrate: | 0.886 |
| CYP2D6-inhibitor: | 0.098 | CYP2D6-substrate: | 0.376 |
| CYP3A4-inhibitor: | 0.148 | CYP3A4-substrate: | 0.127 |
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ADMET: Excretion
| Clearance (CL): | 4.014 | Half-life (T1/2): | 0.646 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.57 |
| Drug-inuced Liver Injury (DILI): | 0.948 | AMES Toxicity: | 0.171 |
| Rat Oral Acute Toxicity: | 0.206 | Maximum Recommended Daily Dose: | 0.335 |
| Skin Sensitization: | 0.447 | Carcinogencity: | 0.036 |
| Eye Corrosion: | 0.03 | Eye Irritation: | 0.179 |
| Respiratory Toxicity: | 0.552 |
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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 | ||
| ENC003468 |  |
0.643 | D07MGA |  |
0.278 | ||
| ENC003115 |  |
0.634 | D06GCK |  |
0.268 | ||
| ENC002633 |  |
0.631 | D0G4KG |  |
0.259 | ||
| ENC002502 |  |
0.616 | D0K8KX |  |
0.253 | ||
| ENC003470 |  |
0.616 | D04AIT |  |
0.244 | ||
| ENC005094 |  |
0.592 | D0C1SF |  |
0.240 | ||
| ENC005093 |  |
0.568 | D02PMO |  |
0.239 | ||
| ENC003829 |  |
0.532 | D0Z4XW |  |
0.237 | ||
| ENC003464 |  |
0.529 | D04UTT |  |
0.234 | ||
| ENC003469 |  |
0.529 | D0FA2O |  |
0.232 | ||