NPs Basic Information
|
Name |
Smardaesidin D
|
| Molecular Formula | C20H30O4 | |
| IUPAC Name* |
(2S,4R,4aR,4bS,7R,10aS)-7-ethenyl-2,4,4b-trihydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one
|
|
| SMILES |
C[C@@]1(CC[C@]2(C(=C1)C(=O)C[C@@H]3[C@@]2([C@@H](C[C@@H](C3(C)C)O)O)C)O)C=C
|
|
| InChI |
InChI=1S/C20H30O4/c1-6-18(4)7-8-20(24)12(11-18)13(21)9-14-17(2,3)15(22)10-16(23)19(14,20)5/h6,11,14-16,22-24H,1,7-10H2,2-5H3/t14-,15-,16+,18-,19+,20+/m0/s1
|
|
| InChIKey |
ZTWPAGAVIFLSKK-LOBZHTCKSA-N
|
|
| Synonyms |
Smardaesidin D; CHEBI:69490; Q27137828
|
|
| CAS | NA | |
| PubChem CID | 56599463 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 2.1 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.644 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.773 | MDCK Permeability: | 0.00002670 |
| Pgp-inhibitor: | 0.97 | Pgp-substrate: | 0.721 |
| Human Intestinal Absorption (HIA): | 0.028 | 20% Bioavailability (F20%): | 0.029 |
| 30% Bioavailability (F30%): | 0.028 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.899 | Plasma Protein Binding (PPB): | 64.24% |
| Volume Distribution (VD): | 0.701 | Fu: | 37.17% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.01 | CYP1A2-substrate: | 0.236 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.684 |
| CYP2C9-inhibitor: | 0.021 | CYP2C9-substrate: | 0.06 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.066 |
| CYP3A4-inhibitor: | 0.55 | CYP3A4-substrate: | 0.506 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.137 | Half-life (T1/2): | 0.493 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.051 | Human Hepatotoxicity (H-HT): | 0.524 |
| Drug-inuced Liver Injury (DILI): | 0.03 | AMES Toxicity: | 0.073 |
| Rat Oral Acute Toxicity: | 0.989 | Maximum Recommended Daily Dose: | 0.997 |
| Skin Sensitization: | 0.668 | Carcinogencity: | 0.896 |
| Eye Corrosion: | 0.013 | Eye Irritation: | 0.234 |
| Respiratory Toxicity: | 0.984 |
——————————————————————————————————————————
*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 |  |
0.608 | D0L2LS |  |
0.293 | ||
| ENC002041 |  |
0.530 | D0Q6NZ |  |
0.277 | ||
| ENC002083 |  |
0.500 | D0P0HT |  |
0.274 | ||
| ENC002906 |  |
0.422 | D03BLF |  |
0.266 | ||
| ENC002731 |  |
0.413 | D04VIS |  |
0.260 | ||
| ENC001409 |  |
0.404 | D0R7JT |  |
0.259 | ||
| ENC002832 |  |
0.398 | D07DVK |  |
0.255 | ||
| ENC003407 |  |
0.385 | D0IT2G |  |
0.255 | ||
| ENC002834 |  |
0.370 | D0CW1P |  |
0.255 | ||
| ENC002087 |  |
0.363 | D0H2MO |  |
0.254 | ||