NPs Basic Information
|
Name |
seiricardine D
|
| Molecular Formula | C15H26O2 | |
| IUPAC Name* |
2-(3a,4,5-trimethyl-1,2,3,4,7,7a-hexahydroinden-1-yl)propane-1,2-diol
|
|
| SMILES |
CC1=CCC2C(C(C)(O)CO)CCC2(C)C1C
|
|
| InChI |
InChI=1S/C15H26O2/c1-10-5-6-12-13(15(4,17)9-16)7-8-14(12,3)11(10)2/h5,11-13,16-17H,6-9H2,1-4H3/t11-,12+,13+,14+,15-/m0/s1
|
|
| InChIKey |
PHPLUURNIWHINI-JARUQAPTSA-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: | 238.37 | ALogp: | 2.7 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.722 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.346 | MDCK Permeability: | 0.00001450 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.039 |
| 30% Bioavailability (F30%): | 0.012 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.883 | Plasma Protein Binding (PPB): | 92.42% |
| Volume Distribution (VD): | 0.847 | Fu: | 6.80% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.143 | CYP1A2-substrate: | 0.327 |
| CYP2C19-inhibitor: | 0.032 | CYP2C19-substrate: | 0.901 |
| CYP2C9-inhibitor: | 0.051 | CYP2C9-substrate: | 0.196 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.507 |
| CYP3A4-inhibitor: | 0.11 | CYP3A4-substrate: | 0.303 |
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ADMET: Excretion
| Clearance (CL): | 15.489 | Half-life (T1/2): | 0.3 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.189 |
| Drug-inuced Liver Injury (DILI): | 0.04 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.039 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.219 | Carcinogencity: | 0.046 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.12 |
| Respiratory Toxicity: | 0.03 |
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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 | ||
| ENC003142 |  |
0.544 | D07QKN |  |
0.262 | ||
| ENC004621 |  |
0.508 | D0B4RU |  |
0.239 | ||
| ENC004617 |  |
0.500 | D0Y7LD |  |
0.219 | ||
| ENC004616 |  |
0.429 | D0A2AJ |  |
0.218 | ||
| ENC003269 |  |
0.422 | D0CZ1Q |  |
0.216 | ||
| ENC000535 |  |
0.410 | D08PIQ |  |
0.216 | ||
| ENC002248 |  |
0.406 | D0G6AB |  |
0.216 | ||
| ENC001078 |  |
0.400 | D04SFH |  |
0.215 | ||
| ENC004620 |  |
0.385 | D08QMX |  |
0.214 | ||
| ENC003074 |  |
0.375 | D08IWD |  |
0.214 | ||