NPs Basic Information
|
Name |
Smardaesidin G
|
| Molecular Formula | C19H28O5 | |
| IUPAC Name* |
(2S,4aS,5R,10R,10aR)-2-ethenyl-4a,5,10,10a-tetrahydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one
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| SMILES |
C[C@@]1(CC[C@@]2(C3=C(C(=O)[C@@H]([C@@]2(C1)O)O)C(CC[C@H]3O)(C)C)O)C=C
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| InChI |
InChI=1S/C19H28O5/c1-5-17(4)8-9-18(23)12-11(20)6-7-16(2,3)13(12)14(21)15(22)19(18,24)10-17/h5,11,15,20,22-24H,1,6-10H2,2-4H3/t11-,15+,17+,18+,19-/m1/s1
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| InChIKey |
MVMWQCAWLKAOFA-MXYBICSBSA-N
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|
| Synonyms |
Smardaesidin G; CHEBI:69493; Q27137832
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|
| CAS | NA | |
| PubChem CID | 56599466 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 336.4 | ALogp: | 0.5 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.547 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.743 | MDCK Permeability: | 0.00001620 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.13 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.578 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.732 | Plasma Protein Binding (PPB): | 57.78% |
| Volume Distribution (VD): | 0.831 | Fu: | 52.27% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.003 | CYP1A2-substrate: | 0.879 |
| CYP2C19-inhibitor: | 0.013 | CYP2C19-substrate: | 0.689 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.103 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.087 |
| CYP3A4-inhibitor: | 0.561 | CYP3A4-substrate: | 0.178 |
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ADMET: Excretion
| Clearance (CL): | 3.564 | Half-life (T1/2): | 0.255 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.165 |
| Drug-inuced Liver Injury (DILI): | 0.183 | AMES Toxicity: | 0.023 |
| Rat Oral Acute Toxicity: | 0.863 | Maximum Recommended Daily Dose: | 0.864 |
| Skin Sensitization: | 0.06 | Carcinogencity: | 0.065 |
| Eye Corrosion: | 0.023 | Eye Irritation: | 0.016 |
| Respiratory Toxicity: | 0.847 |
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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 | ||
| ENC002833 |  |
0.699 | D0L2LS |  |
0.280 | ||
| ENC002830 |  |
0.396 | D04VIS |  |
0.272 | ||
| ENC002083 |  |
0.370 | D0Z1XD |  |
0.265 | ||
| ENC002831 |  |
0.370 | D0Q6NZ |  |
0.265 | ||
| ENC002906 |  |
0.362 | D0R7JT |  |
0.248 | ||
| ENC002731 |  |
0.354 | D04GJN |  |
0.248 | ||
| ENC002266 |  |
0.348 | D0KR5B |  |
0.241 | ||
| ENC002087 |  |
0.348 | D0U3GL |  |
0.240 | ||
| ENC002007 |  |
0.340 | D0I2SD |  |
0.236 | ||
| ENC002832 |  |
0.340 | D03BLF |  |
0.232 | ||