NPs Basic Information
|
Name |
Peaurantiogriseol A
|
| Molecular Formula | C16H26O3 | |
| IUPAC Name* |
1-[(1S,2S,4aR,5R,6S,8aS)-5-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one
|
|
| SMILES |
C[C@H]1CC[C@H]2[C@H]([C@@H]1O)C=C[C@@H]([C@]2(C)C(=O)CCO)C
|
|
| InChI |
InChI=1S/C16H26O3/c1-10-4-7-13-12(15(10)19)6-5-11(2)16(13,3)14(18)8-9-17/h5-6,10-13,15,17,19H,4,7-9H2,1-3H3/t10-,11-,12+,13-,15+,16-/m0/s1
|
|
| InChIKey |
QICPCLSKODQDII-RNUZFXTQSA-N
|
|
| Synonyms |
Peaurantiogriseol A
|
|
| CAS | NA | |
| PubChem CID | 139588227 | |
| 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: | 266.38 | ALogp: | 1.9 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.772 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.484 | MDCK Permeability: | 0.00003950 |
| Pgp-inhibitor: | 0.813 | Pgp-substrate: | 0.714 |
| Human Intestinal Absorption (HIA): | 0.061 | 20% Bioavailability (F20%): | 0.031 |
| 30% Bioavailability (F30%): | 0.027 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.973 | Plasma Protein Binding (PPB): | 41.24% |
| Volume Distribution (VD): | 0.838 | Fu: | 36.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.227 | CYP1A2-substrate: | 0.786 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.837 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.116 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.097 |
| CYP3A4-inhibitor: | 0.215 | CYP3A4-substrate: | 0.269 |
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ADMET: Excretion
| Clearance (CL): | 13.959 | Half-life (T1/2): | 0.896 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.276 |
| Drug-inuced Liver Injury (DILI): | 0.1 | AMES Toxicity: | 0.081 |
| Rat Oral Acute Toxicity: | 0.814 | Maximum Recommended Daily Dose: | 0.029 |
| Skin Sensitization: | 0.342 | Carcinogencity: | 0.465 |
| Eye Corrosion: | 0.951 | Eye Irritation: | 0.92 |
| Respiratory Toxicity: | 0.959 |
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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 | ||
| ENC005218 |  |
0.625 | D0D4JO |  |
0.273 | ||
| ENC003792 |  |
0.585 | D0CZ1Q |  |
0.265 | ||
| ENC003775 |  |
0.545 | D08PIQ |  |
0.265 | ||
| ENC002638 |  |
0.458 | D0N6FH |  |
0.259 | ||
| ENC001954 |  |
0.437 | D0CW1P |  |
0.248 | ||
| ENC003119 |  |
0.397 | D0F1EX |  |
0.248 | ||
| ENC003603 |  |
0.382 | D07DVK |  |
0.248 | ||
| ENC003690 |  |
0.351 | D0IT2G |  |
0.248 | ||
| ENC003132 |  |
0.333 | D03IKT |  |
0.248 | ||
| ENC003292 |  |
0.333 | D00GOS |  |
0.248 | ||