NPs Basic Information
|
Name |
3,6,9-trihydroxy-7-methoxy-4,4-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
|
| Molecular Formula | C16H16O7 | |
| IUPAC Name* |
3,6,9-trihydroxy-7-methoxy-4,4-dimethyl-1,3-dihydrobenzo[g]isochromene-5,10-dione
|
|
| SMILES |
COc1cc(O)c2c(c1O)C(=O)C1=C(COC(O)C1(C)C)C2=O
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|
| InChI |
InChI=1S/C16H16O7/c1-16(2)11-6(5-23-15(16)21)12(18)9-7(17)4-8(22-3)13(19)10(9)14(11)20/h4,15,17,19,21H,5H2,1-3H3
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|
| InChIKey |
LRYRMZRLCOAJQF-UHFFFAOYSA-N
|
|
| Synonyms |
NA
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|
| 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: | 320.3 | ALogp: | 1.2 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.674 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.172 | MDCK Permeability: | 0.00001670 |
| Pgp-inhibitor: | 0.117 | Pgp-substrate: | 0.109 |
| Human Intestinal Absorption (HIA): | 0.169 | 20% Bioavailability (F20%): | 0.063 |
| 30% Bioavailability (F30%): | 0.366 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.066 | Plasma Protein Binding (PPB): | 93.82% |
| Volume Distribution (VD): | 0.655 | Fu: | 4.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.502 | CYP1A2-substrate: | 0.908 |
| CYP2C19-inhibitor: | 0.049 | CYP2C19-substrate: | 0.266 |
| CYP2C9-inhibitor: | 0.284 | CYP2C9-substrate: | 0.217 |
| CYP2D6-inhibitor: | 0.198 | CYP2D6-substrate: | 0.19 |
| CYP3A4-inhibitor: | 0.391 | CYP3A4-substrate: | 0.163 |
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ADMET: Excretion
| Clearance (CL): | 5.201 | Half-life (T1/2): | 0.715 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.413 |
| Drug-inuced Liver Injury (DILI): | 0.689 | AMES Toxicity: | 0.915 |
| Rat Oral Acute Toxicity: | 0.363 | Maximum Recommended Daily Dose: | 0.899 |
| Skin Sensitization: | 0.708 | Carcinogencity: | 0.864 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.05 |
| Respiratory Toxicity: | 0.433 |
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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 | ||
| ENC003536 |  |
0.605 | D07MGA |  |
0.312 | ||
| ENC003511 |  |
0.605 | D01XWG |  |
0.302 | ||
| ENC004459 |  |
0.597 | D07VLY |  |
0.285 | ||
| ENC006089 |  |
0.526 | D0C9XJ |  |
0.285 | ||
| ENC006066 |  |
0.513 | D06GCK |  |
0.275 | ||
| ENC005551 |  |
0.506 | D0C1SF |  |
0.273 | ||
| ENC002239 |  |
0.475 | D01XDL |  |
0.262 | ||
| ENC000706 |  |
0.475 | D0T5XN |  |
0.253 | ||
| ENC006067 |  |
0.465 | D0T8EH |  |
0.248 | ||
| ENC006065 |  |
0.432 | D0J4IX |  |
0.242 | ||