NPs Basic Information
|
Name |
Rosololactone
|
| Molecular Formula | C20H30O3 | |
| IUPAC Name* |
(1R,2R,5R,7S,9R,10R,11S)-5-ethenyl-9-hydroxy-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one
|
|
| SMILES |
C[C@]1(CC[C@@]2([C@@H](C1)C[C@H]([C@@H]3[C@]24CCC[C@@]3(C(=O)O4)C)O)C)C=C
|
|
| InChI |
InChI=1S/C20H30O3/c1-5-17(2)9-10-19(4)13(12-17)11-14(21)15-18(3)7-6-8-20(15,19)23-16(18)22/h5,13-15,21H,1,6-12H2,2-4H3/t13-,14-,15+,17-,18+,19-,20-/m1/s1
|
|
| InChIKey |
SENSIMJVWLUBIY-GSFMDEFVSA-N
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|
| Synonyms |
Rosololactone; 4701-80-8
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|
| CAS | NA | |
| PubChem CID | 10358526 | |
| 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: | 318.4 | ALogp: | 4.3 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 4 |
| Heavy Atoms: | 23 | QED Weighted: | 0.571 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.006 | MDCK Permeability: | 0.00002720 |
| Pgp-inhibitor: | 0.037 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.108 |
| 30% Bioavailability (F30%): | 0.314 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.345 | Plasma Protein Binding (PPB): | 84.73% |
| Volume Distribution (VD): | 0.916 | Fu: | 16.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.692 |
| CYP2C19-inhibitor: | 0.093 | CYP2C19-substrate: | 0.894 |
| CYP2C9-inhibitor: | 0.193 | CYP2C9-substrate: | 0.265 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.211 |
| CYP3A4-inhibitor: | 0.932 | CYP3A4-substrate: | 0.334 |
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ADMET: Excretion
| Clearance (CL): | 4.185 | Half-life (T1/2): | 0.268 |
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ADMET: Toxicity
| hERG Blockers: | 0.644 | Human Hepatotoxicity (H-HT): | 0.306 |
| Drug-inuced Liver Injury (DILI): | 0.305 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.062 | Maximum Recommended Daily Dose: | 0.457 |
| Skin Sensitization: | 0.947 | Carcinogencity: | 0.212 |
| Eye Corrosion: | 0.181 | Eye Irritation: | 0.233 |
| Respiratory Toxicity: | 0.871 |
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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 | ||
| ENC002266 |  |
0.364 | D0L2LS |  |
0.293 | ||
| ENC002833 |  |
0.363 | D0U3GL |  |
0.292 | ||
| ENC002541 |  |
0.358 | D0Z1XD |  |
0.292 | ||
| ENC002832 |  |
0.354 | D0Q6NZ |  |
0.277 | ||
| ENC002056 |  |
0.354 | D0I2SD |  |
0.272 | ||
| ENC002087 |  |
0.348 | D0KR5B |  |
0.264 | ||
| ENC002834 |  |
0.340 | D0Z4ZT |  |
0.261 | ||
| ENC002731 |  |
0.340 | D0Y2YP |  |
0.256 | ||
| ENC002555 |  |
0.337 | D0EP0C |  |
0.252 | ||
| ENC001409 |  |
0.333 | D0R7JT |  |
0.248 | ||