NPs Basic Information
|
Name |
(-)-balticol A
|
| Molecular Formula | C14H16O5 | |
| IUPAC Name* |
4,8-dihydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
COc1cc(O)c2c(c1)C(O)C(CC(C)=O)CC2=O
|
|
| InChI |
InChI=1S/C14H16O5/c1-7(15)3-8-4-11(16)13-10(14(8)18)5-9(19-2)6-12(13)17/h5-6,8,14,17-18H,3-4H2,1-2H3/t8-,14+/m1/s1
|
|
| InChIKey |
YYYQERYXAQFNMH-CLAHSXSESA-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: | 264.28 | ALogp: | 1.6 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.874 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.096 | MDCK Permeability: | 0.00000535 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.038 |
| Human Intestinal Absorption (HIA): | 0.115 | 20% Bioavailability (F20%): | 0.338 |
| 30% Bioavailability (F30%): | 0.978 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.047 | Plasma Protein Binding (PPB): | 95.57% |
| Volume Distribution (VD): | 0.542 | Fu: | 7.09% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.97 | CYP1A2-substrate: | 0.932 |
| CYP2C19-inhibitor: | 0.067 | CYP2C19-substrate: | 0.126 |
| CYP2C9-inhibitor: | 0.197 | CYP2C9-substrate: | 0.854 |
| CYP2D6-inhibitor: | 0.439 | CYP2D6-substrate: | 0.604 |
| CYP3A4-inhibitor: | 0.102 | CYP3A4-substrate: | 0.178 |
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ADMET: Excretion
| Clearance (CL): | 14.006 | Half-life (T1/2): | 0.838 |
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ADMET: Toxicity
| hERG Blockers: | 0.043 | Human Hepatotoxicity (H-HT): | 0.068 |
| Drug-inuced Liver Injury (DILI): | 0.137 | AMES Toxicity: | 0.594 |
| Rat Oral Acute Toxicity: | 0.098 | Maximum Recommended Daily Dose: | 0.746 |
| Skin Sensitization: | 0.939 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.014 | Eye Irritation: | 0.925 |
| Respiratory Toxicity: | 0.258 |
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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 | ||
| ENC006044 |  |
0.737 | D07MGA |  |
0.302 | ||
| ENC006046 |  |
0.732 | D05CKR |  |
0.269 | ||
| ENC006047 |  |
0.649 | D0DJ1B |  |
0.241 | ||
| ENC002669 |  |
0.541 | D0AN7B |  |
0.238 | ||
| ENC006043 |  |
0.486 | D09PJX |  |
0.237 | ||
| ENC004047 |  |
0.479 | D0I9HF |  |
0.234 | ||
| ENC002898 |  |
0.447 | D0U0OT |  |
0.230 | ||
| ENC006107 |  |
0.444 | D0O1UZ |  |
0.226 | ||
| ENC005853 |  |
0.444 | D09DHY |  |
0.224 | ||
| ENC003216 |  |
0.444 | D07MEH |  |
0.220 | ||