NPs Basic Information
|
Name |
1R,3S,6S,7R,10S-7-isopropyl-4,10-dimethylbicyclo[4.4.0]dec-4-en-3,10-diol
|
| Molecular Formula | C23H31NO5 | |
| IUPAC Name* |
7-hydroxy-8-methoxy-5,11-dimethyl-6-propan-2-yl-9-oxa-1-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-15(18),17-diene-14,19-dione
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|
| SMILES |
COC12OCCN3C(=O)C4=C5C3=C1C(C)(CCC5(C)CCC4=O)C(C(C)C)C2O
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|
| InChI |
InChI=1S/C23H31NO5/c1-12(2)15-19(26)23(28-5)18-17-16-14(20(27)24(17)10-11-29-23)13(25)6-7-21(16,3)8-9-22(15,18)4/h12,15,19,26H,6-11H2,1-5H3/t15-,19+,21-,22+,23-/m0/s1
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|
| InChIKey |
FSLRNXCLUJKWNT-JAPHSJLPSA-N
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|
| 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: | 401.5 | ALogp: | 2.6 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.1 | Aromatic Rings: | 5 |
| Heavy Atoms: | 29 | QED Weighted: | 0.718 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.933 | MDCK Permeability: | 0.00002050 |
| Pgp-inhibitor: | 0.077 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.853 |
| 30% Bioavailability (F30%): | 0.208 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.192 | Plasma Protein Binding (PPB): | 90.40% |
| Volume Distribution (VD): | 2.104 | Fu: | 7.58% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.023 | CYP1A2-substrate: | 0.961 |
| CYP2C19-inhibitor: | 0.056 | CYP2C19-substrate: | 0.9 |
| CYP2C9-inhibitor: | 0.074 | CYP2C9-substrate: | 0.066 |
| CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.124 |
| CYP3A4-inhibitor: | 0.37 | CYP3A4-substrate: | 0.899 |
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ADMET: Excretion
| Clearance (CL): | 5.31 | Half-life (T1/2): | 0.051 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.234 |
| Drug-inuced Liver Injury (DILI): | 0.945 | AMES Toxicity: | 0.74 |
| Rat Oral Acute Toxicity: | 0.266 | Maximum Recommended Daily Dose: | 0.023 |
| Skin Sensitization: | 0.11 | Carcinogencity: | 0.142 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.006 |
| Respiratory Toxicity: | 0.806 |
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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 | ||
| ENC005919 |  |
0.400 | D04GJN |  |
0.246 | ||
| ENC003168 |  |
0.385 | D0G8BV |  |
0.243 | ||
| ENC004707 |  |
0.278 | D0I2SD |  |
0.235 | ||
| ENC002886 |  |
0.278 | D01CKY |  |
0.233 | ||
| ENC004905 |  |
0.273 | D04ATM |  |
0.233 | ||
| ENC004664 |  |
0.273 | D03SKD |  |
0.231 | ||
| ENC005250 |  |
0.269 | D0Z1XD |  |
0.228 | ||
| ENC004042 |  |
0.266 | D0Q4SD |  |
0.226 | ||
| ENC006039 |  |
0.265 | D0X4RS |  |
0.225 | ||
| ENC005630 |  |
0.264 | D0EP0C |  |
0.221 | ||