NPs Basic Information
|
Name |
(2S, 3S, 4S)-8-Dehydroxy-8-methoxyl-dihydronaphthalenone
|
| Molecular Formula | C15H16O6 | |
| IUPAC Name* |
3-hydroxy-4,6-dimethoxy-11-(2-oxopropyl)-10-oxatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-one
|
|
| SMILES |
COc1cc(OC)c2c(c1O)C1OC(C2=O)C1CC(C)=O
|
|
| InChI |
InChI=1S/C15H16O6/c1-6(16)4-7-14-11-10(13(18)15(7)21-14)8(19-2)5-9(20-3)12(11)17/h5,7,14-15,17H,4H2,1-3H3/t7-,14+,15-/m1/s1
|
|
| InChIKey |
MXNUABXTKUIWAP-YOVFDNBUSA-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: | 292.29 | ALogp: | 1.6 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 82.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 21 | QED Weighted: | 0.916 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.756 | MDCK Permeability: | 0.00001060 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.035 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.024 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.436 | Plasma Protein Binding (PPB): | 73.82% |
| Volume Distribution (VD): | 0.671 | Fu: | 13.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.085 | CYP1A2-substrate: | 0.859 |
| CYP2C19-inhibitor: | 0.077 | CYP2C19-substrate: | 0.901 |
| CYP2C9-inhibitor: | 0.081 | CYP2C9-substrate: | 0.768 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.516 |
| CYP3A4-inhibitor: | 0.102 | CYP3A4-substrate: | 0.467 |
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ADMET: Excretion
| Clearance (CL): | 7.035 | Half-life (T1/2): | 0.333 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.445 |
| Drug-inuced Liver Injury (DILI): | 0.386 | AMES Toxicity: | 0.059 |
| Rat Oral Acute Toxicity: | 0.358 | Maximum Recommended Daily Dose: | 0.073 |
| Skin Sensitization: | 0.101 | Carcinogencity: | 0.038 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.078 |
| Respiratory Toxicity: | 0.295 |
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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 | ||
| ENC003141 |  |
0.456 | D0C1SF |  |
0.312 | ||
| ENC006065 |  |
0.402 | D0F7CS |  |
0.275 | ||
| ENC006066 |  |
0.393 | D06GCK |  |
0.273 | ||
| ENC004954 |  |
0.391 | D06TQZ |  |
0.270 | ||
| ENC004955 |  |
0.391 | D09DHY |  |
0.269 | ||
| ENC003531 |  |
0.386 | D09PJX |  |
0.260 | ||
| ENC004500 |  |
0.382 | D02DKD |  |
0.257 | ||
| ENC004498 |  |
0.378 | D01XWG |  |
0.250 | ||
| ENC003801 |  |
0.372 | D00WVW |  |
0.248 | ||
| ENC000799 |  |
0.372 | D09MWJ |  |
0.248 | ||