NPs Basic Information
|
Name |
caryophyllene-derived sesquiterpeniod pestalothenin C
|
| Molecular Formula | C15H22O3 | |
| IUPAC Name* |
2,10-bis(hydroxymethyl)-6,10-dimethylbicyclo[7.2.0]undeca-2,5-dien-4-one
|
|
| SMILES |
CC1=CC(=O)C=C(CO)C2CC(C)(CO)C2CC1
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|
| InChI |
InChI=1S/C15H22O3/c1-10-3-4-14-13(7-15(14,2)9-17)11(8-16)6-12(18)5-10/h5-6,13-14,16-17H,3-4,7-9H2,1-2H3/b10-5-,11-6-/t13-,14-,15+/m1/s1
|
|
| InChIKey |
HUYIQSGMKFJYDX-TZNGLDNESA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 250.34 | ALogp: | 1.8 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.791 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.641 | MDCK Permeability: | 0.00002270 |
| Pgp-inhibitor: | 0.862 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.029 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.689 | Plasma Protein Binding (PPB): | 60.41% |
| Volume Distribution (VD): | 0.992 | Fu: | 35.71% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.03 | CYP1A2-substrate: | 0.516 |
| CYP2C19-inhibitor: | 0.111 | CYP2C19-substrate: | 0.787 |
| CYP2C9-inhibitor: | 0.031 | CYP2C9-substrate: | 0.141 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.495 |
| CYP3A4-inhibitor: | 0.328 | CYP3A4-substrate: | 0.446 |
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ADMET: Excretion
| Clearance (CL): | 10.5 | Half-life (T1/2): | 0.908 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.193 |
| Drug-inuced Liver Injury (DILI): | 0.249 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.717 |
| Skin Sensitization: | 0.959 | Carcinogencity: | 0.496 |
| Eye Corrosion: | 0.02 | Eye Irritation: | 0.264 |
| Respiratory Toxicity: | 0.213 |
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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 | ||
| ENC004619 |  |
0.343 | D0CZ1Q |  |
0.271 | ||
| ENC002922 |  |
0.329 | D0IT2G |  |
0.265 | ||
| ENC005044 |  |
0.316 | D03BLF |  |
0.265 | ||
| ENC003908 |  |
0.311 | D07DVK |  |
0.265 | ||
| ENC003907 |  |
0.311 | D0CW1P |  |
0.265 | ||
| ENC001826 |  |
0.304 | D0D1SG |  |
0.263 | ||
| ENC001563 |  |
0.304 | D0IL7L |  |
0.263 | ||
| ENC001565 |  |
0.304 | D0I5DS |  |
0.258 | ||
| ENC001630 |  |
0.304 | D0P1FO |  |
0.256 | ||
| ENC005034 |  |
0.303 | D03HYX |  |
0.253 | ||