NPs Basic Information
|
Name |
Smardaesidin F
|
| Molecular Formula | C19H28O4 | |
| IUPAC Name* |
(2S,4aS,10R,10aR)-2-ethenyl-4a,10,10a-trihydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one
|
|
| SMILES |
C[C@@]1(CC[C@@]2(C3=C(C(=O)[C@@H]([C@@]2(C1)O)O)C(CCC3)(C)C)O)C=C
|
|
| InChI |
InChI=1S/C19H28O4/c1-5-17(4)9-10-18(22)12-7-6-8-16(2,3)13(12)14(20)15(21)19(18,23)11-17/h5,15,21-23H,1,6-11H2,2-4H3/t15-,17-,18-,19+/m0/s1
|
|
| InChIKey |
SLJLRTXXPOAPDF-DSLXNQLJSA-N
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|
| Synonyms |
Smardaesidin F; CHEBI:69492; Q27137831
|
|
| CAS | NA | |
| PubChem CID | 56599465 | |
| 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: | 320.4 | ALogp: | 2.0 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.649 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.732 | MDCK Permeability: | 0.00002210 |
| Pgp-inhibitor: | 0.02 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.95 | Plasma Protein Binding (PPB): | 84.52% |
| Volume Distribution (VD): | 0.673 | Fu: | 14.71% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.853 |
| CYP2C19-inhibitor: | 0.161 | CYP2C19-substrate: | 0.792 |
| CYP2C9-inhibitor: | 0.137 | CYP2C9-substrate: | 0.089 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.04 |
| CYP3A4-inhibitor: | 0.917 | CYP3A4-substrate: | 0.804 |
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ADMET: Excretion
| Clearance (CL): | 2.979 | Half-life (T1/2): | 0.031 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.379 |
| Drug-inuced Liver Injury (DILI): | 0.047 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.837 | Maximum Recommended Daily Dose: | 0.934 |
| Skin Sensitization: | 0.123 | Carcinogencity: | 0.964 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.02 |
| Respiratory Toxicity: | 0.961 |
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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 | ||
| ENC002834 |  |
0.699 | D0L2LS |  |
0.286 | ||
| ENC002731 |  |
0.376 | D0Z1XD |  |
0.271 | ||
| ENC002041 |  |
0.374 | D0Q6NZ |  |
0.257 | ||
| ENC002830 |  |
0.374 | D04GJN |  |
0.252 | ||
| ENC002007 |  |
0.363 | D0R7JT |  |
0.252 | ||
| ENC002266 |  |
0.356 | D0KR5B |  |
0.245 | ||
| ENC002906 |  |
0.355 | D0I2SD |  |
0.240 | ||
| ENC002831 |  |
0.348 | D04VIS |  |
0.240 | ||
| ENC001409 |  |
0.340 | D0IX6I |  |
0.234 | ||
| ENC002832 |  |
0.333 | D0U3GL |  |
0.232 | ||