NPs Basic Information
|
Name |
Pestaloporinate C
|
| Molecular Formula | C18H26O5 | |
| IUPAC Name* |
(7-hydroxy-6-methoxy-4,11,11-trimethyl-12-oxatetracyclo[6.3.1.01,9.05,13]dodec-4-en-2-yl)acetate
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|
| SMILES |
COC1C2=C(C)CC(OC(C)=O)C34OC2C(C1O)C3CC4(C)C
|
|
| InChI |
InChI=1S/C18H26O5/c1-8-6-11(22-9(2)19)18-10(7-17(18,3)4)13-14(20)16(21-5)12(8)15(13)23-18/h10-11,13-16,20H,6-7H2,1-5H3/t10-,11+,13+,14-,15-,16-,18-/m1/s1
|
|
| InChIKey |
TZMOYZTYVIUNEU-BHPJGEGHSA-N
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|
| Synonyms |
NA
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|
| 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: | 322.4 | ALogp: | 1.8 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 23 | QED Weighted: | 0.625 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.759 | MDCK Permeability: | 0.00004450 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.245 |
| Human Intestinal Absorption (HIA): | 0.391 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.808 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.905 | Plasma Protein Binding (PPB): | 70.82% |
| Volume Distribution (VD): | 1.454 | Fu: | 37.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.092 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.876 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.067 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.333 |
| CYP3A4-inhibitor: | 0.04 | CYP3A4-substrate: | 0.26 |
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ADMET: Excretion
| Clearance (CL): | 5.329 | Half-life (T1/2): | 0.025 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.276 |
| Drug-inuced Liver Injury (DILI): | 0.545 | AMES Toxicity: | 0.239 |
| Rat Oral Acute Toxicity: | 0.798 | Maximum Recommended Daily Dose: | 0.32 |
| Skin Sensitization: | 0.041 | Carcinogencity: | 0.126 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.915 |
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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 | ||
| ENC003759 |  |
0.573 | D04SFH |  |
0.250 | ||
| ENC005786 |  |
0.517 | D0E9KA |  |
0.241 | ||
| ENC005035 |  |
0.517 | D09NNA |  |
0.241 | ||
| ENC005785 |  |
0.488 | D09WYX |  |
0.240 | ||
| ENC005783 |  |
0.355 | D03ZZK |  |
0.238 | ||
| ENC002263 |  |
0.330 | D0F1EX |  |
0.234 | ||
| ENC004899 |  |
0.330 | D0G7KJ |  |
0.230 | ||
| ENC005788 |  |
0.323 | D0X7XG |  |
0.229 | ||
| ENC004129 |  |
0.316 | D0W2EK |  |
0.228 | ||
| ENC004900 |  |
0.308 | D0D2TN |  |
0.227 | ||