NPs Basic Information
|
Name |
4-deoxytetrahydrobostrycin
|
| Molecular Formula | C16H22O7 | |
| IUPAC Name* |
2-(2,3-dihydroxy-3-methylbutyl)-4,5,8-trihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
COc1cc(O)c2c(c1O)C(O)CC(CC(O)C(C)(C)O)C2=O
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|
| InChI |
InChI=1S/C16H22O7/c1-16(2,22)11(19)5-7-4-8(17)13-12(14(7)20)9(18)6-10(23-3)15(13)21/h6-8,11,17-19,21-22H,4-5H2,1-3H3/t7-,8-,11-/m1/s1
|
|
| InChIKey |
YVJORRAYNSPCJN-SOCHQFKDSA-N
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|
| 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: | 326.35 | ALogp: | 0.9 |
| HBD: | 5 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 127.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 23 | QED Weighted: | 0.527 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.267 | MDCK Permeability: | 0.00000435 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.699 |
| Human Intestinal Absorption (HIA): | 0.854 | 20% Bioavailability (F20%): | 0.745 |
| 30% Bioavailability (F30%): | 0.836 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.223 | Plasma Protein Binding (PPB): | 45.13% |
| Volume Distribution (VD): | 0.896 | Fu: | 49.59% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.02 | CYP1A2-substrate: | 0.07 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.313 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.328 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.174 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.173 |
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ADMET: Excretion
| Clearance (CL): | 8.035 | Half-life (T1/2): | 0.626 |
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ADMET: Toxicity
| hERG Blockers: | 0.04 | Human Hepatotoxicity (H-HT): | 0.104 |
| Drug-inuced Liver Injury (DILI): | 0.557 | AMES Toxicity: | 0.386 |
| Rat Oral Acute Toxicity: | 0.104 | Maximum Recommended Daily Dose: | 0.085 |
| Skin Sensitization: | 0.712 | Carcinogencity: | 0.024 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.02 |
| Respiratory Toxicity: | 0.112 |
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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 | ||
| ENC005224 |  |
0.476 | D07MGA |  |
0.274 | ||
| ENC006090 |  |
0.451 | D0J4IX |  |
0.245 | ||
| ENC002488 |  |
0.447 | D0AZ8C |  |
0.244 | ||
| ENC002522 |  |
0.447 | D09PJX |  |
0.240 | ||
| ENC006089 |  |
0.386 | D0C9XJ |  |
0.239 | ||
| ENC003536 |  |
0.375 | D07VLY |  |
0.239 | ||
| ENC003511 |  |
0.360 | D01XWG |  |
0.235 | ||
| ENC005550 |  |
0.360 | D04UTT |  |
0.232 | ||
| ENC002782 |  |
0.350 | D0R9WP |  |
0.231 | ||
| ENC004201 |  |
0.349 | D0M8RC |  |
0.229 | ||