NPs Basic Information
|
Name |
Smardaesidin C, (rel)-
|
| Molecular Formula | C20H30O4 | |
| IUPAC Name* |
(1S,2S,5R,8S,10S,14R)-5-ethenyl-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadec-6-ene-2,8,14-triol
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| SMILES |
C[C@@]1(CC[C@]2(C(=C1)[C@@]3(C[C@@H]4[C@]2(CO3)[C@@H](CCC4(C)C)O)O)O)C=C
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|
| InChI |
InChI=1S/C20H30O4/c1-5-17(4)8-9-19(22)14(10-17)20(23)11-13-16(2,3)7-6-15(21)18(13,19)12-24-20/h5,10,13,15,21-23H,1,6-9,11-12H2,2-4H3/t13-,15+,17-,18+,19+,20-/m0/s1
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| InChIKey |
FNUBWHKNLAHVEZ-UEKXCGIHSA-N
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|
| Synonyms |
Smardaesidin C; Smardaesidin C, (rel)-; CHEBI:69489; Q27137827
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|
| CAS | NA | |
| PubChem CID | 70698097 | |
| 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: | 1.8 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.9 | Aromatic Rings: | 5 |
| Heavy Atoms: | 24 | QED Weighted: | 0.644 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.807 | MDCK Permeability: | 0.00002120 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.69 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.021 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.952 | Plasma Protein Binding (PPB): | 83.46% |
| Volume Distribution (VD): | 1.496 | Fu: | 24.39% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.01 | CYP1A2-substrate: | 0.877 |
| CYP2C19-inhibitor: | 0.04 | CYP2C19-substrate: | 0.688 |
| CYP2C9-inhibitor: | 0.063 | CYP2C9-substrate: | 0.031 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.053 |
| CYP3A4-inhibitor: | 0.786 | CYP3A4-substrate: | 0.679 |
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ADMET: Excretion
| Clearance (CL): | 3.106 | Half-life (T1/2): | 0.174 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.626 |
| Drug-inuced Liver Injury (DILI): | 0.029 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.361 | Maximum Recommended Daily Dose: | 0.989 |
| Skin Sensitization: | 0.222 | Carcinogencity: | 0.951 |
| Eye Corrosion: | 0.038 | Eye Irritation: | 0.268 |
| Respiratory Toxicity: | 0.99 |
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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 | ||
| ENC002830 |  |
0.536 | D0L2LS |  |
0.287 | ||
| ENC002083 |  |
0.488 | D0R7JT |  |
0.255 | ||
| ENC002041 |  |
0.433 | D0H2MO |  |
0.250 | ||
| ENC002831 |  |
0.422 | D0Z1XD |  |
0.248 | ||
| ENC002731 |  |
0.419 | D0U3GL |  |
0.248 | ||
| ENC001409 |  |
0.396 | D04VIS |  |
0.243 | ||
| ENC001070 |  |
0.395 | D0KR5B |  |
0.236 | ||
| ENC002834 |  |
0.362 | D0Q6NZ |  |
0.236 | ||
| ENC002832 |  |
0.361 | D06IIB |  |
0.231 | ||
| ENC002833 |  |
0.355 | D0P0HT |  |
0.223 | ||