NPs Basic Information
|
Name |
Peyronellin C
|
| Molecular Formula | C25H34O3 | |
| IUPAC Name* |
(1aS,2R,7bR)-1a-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-hydroxy-2,4,5,7b-tetrahydronaphtho[1,2-b]oxiren-6-one
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| SMILES |
CC1=CC[C@@H]2[C@@]([C@H]1C[C@]34[C@@H](C=C5CCC(=O)C=C5[C@H]3O4)O)(CCCC2(C)C)C
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| InChI |
InChI=1S/C25H34O3/c1-15-6-9-20-23(2,3)10-5-11-24(20,4)19(15)14-25-21(27)12-16-7-8-17(26)13-18(16)22(25)28-25/h6,12-13,19-22,27H,5,7-11,14H2,1-4H3/t19-,20-,21+,22+,24+,25-/m0/s1
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| InChIKey |
SDLRNDWZNXRCGY-OHLCYODYSA-N
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| Synonyms |
Peyronellin C; J3.515.443D
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|
| CAS | NA | |
| PubChem CID | 132561491 | |
| 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: | 382.5 | ALogp: | 3.4 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.8 | Aromatic Rings: | 5 |
| Heavy Atoms: | 28 | QED Weighted: | 0.522 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.945 | MDCK Permeability: | 0.00001720 |
| Pgp-inhibitor: | 0.655 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.94 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.949 | Plasma Protein Binding (PPB): | 89.89% |
| Volume Distribution (VD): | 1.63 | Fu: | 3.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.032 | CYP1A2-substrate: | 0.473 |
| CYP2C19-inhibitor: | 0.396 | CYP2C19-substrate: | 0.848 |
| CYP2C9-inhibitor: | 0.543 | CYP2C9-substrate: | 0.131 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.214 |
| CYP3A4-inhibitor: | 0.901 | CYP3A4-substrate: | 0.733 |
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ADMET: Excretion
| Clearance (CL): | 13.161 | Half-life (T1/2): | 0.59 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.114 |
| Drug-inuced Liver Injury (DILI): | 0.803 | AMES Toxicity: | 0.029 |
| Rat Oral Acute Toxicity: | 0.39 | Maximum Recommended Daily Dose: | 0.568 |
| Skin Sensitization: | 0.387 | Carcinogencity: | 0.838 |
| Eye Corrosion: | 0.053 | Eye Irritation: | 0.193 |
| Respiratory Toxicity: | 0.967 |
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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 | ||
| ENC005585 |  |
0.674 | D04GJN |  |
0.304 | ||
| ENC003803 |  |
0.527 | D06XMU |  |
0.292 | ||
| ENC003420 |  |
0.487 | D0L2LS |  |
0.288 | ||
| ENC001075 |  |
0.389 | D0V2JK |  |
0.288 | ||
| ENC005922 |  |
0.370 | D0Z1XD |  |
0.287 | ||
| ENC003350 |  |
0.362 | D06IIB |  |
0.286 | ||
| ENC003214 |  |
0.345 | D0F2AK |  |
0.283 | ||
| ENC000956 |  |
0.344 | D0F1UL |  |
0.279 | ||
| ENC001452 |  |
0.337 | D04ATM |  |
0.278 | ||
| ENC000704 |  |
0.333 | D0S0NK |  |
0.274 | ||