NPs Basic Information
|
Name |
Smardaesidin B, (rel)-
|
| Molecular Formula | C20H30O4 | |
| IUPAC Name* |
(4R,4aS,4bS,7R,10aS)-7-ethenyl-4,4b-dihydroxy-4a-(hydroxymethyl)-1,1,7-trimethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one
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|
| SMILES |
C[C@@]1(CC[C@]2(C(=C1)C(=O)C[C@@H]3[C@@]2([C@@H](CCC3(C)C)O)CO)O)C=C
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|
| InChI |
InChI=1S/C20H30O4/c1-5-18(4)8-9-20(24)13(11-18)14(22)10-15-17(2,3)7-6-16(23)19(15,20)12-21/h5,11,15-16,21,23-24H,1,6-10,12H2,2-4H3/t15-,16+,18-,19+,20+/m0/s1
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|
| InChIKey |
MYLWJAXIZRHGOI-KRFUXDQASA-N
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|
| Synonyms |
Smardaesidin B; Smardaesidin B, (rel)-; CHEBI:69488; Q27137826
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|
| CAS | NA | |
| PubChem CID | 56599462 | |
| 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: | 334.4 | ALogp: | 2.5 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.678 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.761 | MDCK Permeability: | 0.00002360 |
| Pgp-inhibitor: | 0.023 | Pgp-substrate: | 0.129 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.872 | Plasma Protein Binding (PPB): | 80.10% |
| Volume Distribution (VD): | 0.84 | Fu: | 23.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.012 | CYP1A2-substrate: | 0.435 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.624 |
| CYP2C9-inhibitor: | 0.048 | CYP2C9-substrate: | 0.071 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.068 |
| CYP3A4-inhibitor: | 0.684 | CYP3A4-substrate: | 0.477 |
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ADMET: Excretion
| Clearance (CL): | 4.088 | Half-life (T1/2): | 0.254 |
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ADMET: Toxicity
| hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.712 |
| Drug-inuced Liver Injury (DILI): | 0.022 | AMES Toxicity: | 0.03 |
| Rat Oral Acute Toxicity: | 0.914 | Maximum Recommended Daily Dose: | 0.952 |
| Skin Sensitization: | 0.422 | Carcinogencity: | 0.962 |
| Eye Corrosion: | 0.016 | Eye Irritation: | 0.086 |
| Respiratory Toxicity: | 0.989 |
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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 | ||
| ENC002831 |  |
0.608 | D04VIS |  |
0.307 | ||
| ENC002041 |  |
0.600 | D0L2LS |  |
0.303 | ||
| ENC002906 |  |
0.536 | D0R7JT |  |
0.292 | ||
| ENC002083 |  |
0.494 | D0Q6NZ |  |
0.287 | ||
| ENC002731 |  |
0.456 | D0Z1XD |  |
0.276 | ||
| ENC001409 |  |
0.415 | D0KR5B |  |
0.274 | ||
| ENC002834 |  |
0.396 | D0IT2G |  |
0.264 | ||
| ENC001070 |  |
0.384 | D0CW1P |  |
0.264 | ||
| ENC002832 |  |
0.379 | D07DVK |  |
0.264 | ||
| ENC002833 |  |
0.374 | D0H2MO |  |
0.262 | ||