NPs Basic Information
|
Name |
LL-Z1271-β
|
| Molecular Formula | C16H24O5 | |
| IUPAC Name* |
5-(carboxymethyl)-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylicacid
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|
| SMILES |
C=C1C(O)CC2C(C)(C(=O)O)CCCC2(C)C1CC(=O)O
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|
| InChI |
InChI=1S/C16H24O5/c1-9-10(7-13(18)19)15(2)5-4-6-16(3,14(20)21)12(15)8-11(9)17/h10-12,17H,1,4-8H2,2-3H3,(H,18,19)(H,20,21)/t10-,11+,12+,15+,16-/m0/s1
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|
| InChIKey |
ZVBBGMJUCZRFPO-TVJKQAJBSA-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: | 296.36 | ALogp: | 2.3 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.696 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.923 | MDCK Permeability: | 0.00054708 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.087 | 20% Bioavailability (F20%): | 0.019 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.054 | Plasma Protein Binding (PPB): | 45.55% |
| Volume Distribution (VD): | 0.216 | Fu: | 48.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.006 | CYP1A2-substrate: | 0.169 |
| CYP2C19-inhibitor: | 0.007 | CYP2C19-substrate: | 0.07 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.411 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.117 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.032 |
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ADMET: Excretion
| Clearance (CL): | 1.284 | Half-life (T1/2): | 0.74 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.347 |
| Drug-inuced Liver Injury (DILI): | 0.016 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.29 | Maximum Recommended Daily Dose: | 0.364 |
| Skin Sensitization: | 0.036 | Carcinogencity: | 0.577 |
| Eye Corrosion: | 0.015 | Eye Irritation: | 0.313 |
| Respiratory Toxicity: | 0.855 |
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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 | ||
| ENC002902 |  |
1.000 | D01CKY |  |
0.305 | ||
| ENC003143 |  |
0.688 | D04VIS |  |
0.295 | ||
| ENC001844 |  |
0.506 | D00HWO |  |
0.272 | ||
| ENC005922 |  |
0.493 | D0S0NK |  |
0.263 | ||
| ENC001071 |  |
0.452 | D0G3SH |  |
0.257 | ||
| ENC003162 |  |
0.418 | D03ZTE |  |
0.257 | ||
| ENC001350 |  |
0.408 | D0KR5B |  |
0.248 | ||
| ENC002603 |  |
0.400 | D0M4WA |  |
0.245 | ||
| ENC005749 |  |
0.386 | D0V9DZ |  |
0.243 | ||
| ENC002438 |  |
0.375 | D08PIQ |  |
0.243 | ||