NPs Basic Information
|
Name |
verrucin A
|
| Molecular Formula | C27H34O9 | |
| IUPAC Name* |
12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione
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| SMILES |
CC1=CC2OC3CC4OC(=O)C=CC=CC(=O)OCCC(C)C(O)C(=O)OCC2(CC1)C4(C)C31CO1
|
|
| InChI |
InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1
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| InChIKey |
NLUGUZJQJYVUHS-IDXDZYHTSA-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: | 502.56 | ALogp: | 2.2 |
| HBD: | 1 | HBA: | 9 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 120.9 | Aromatic Rings: | 5 |
| Heavy Atoms: | 36 | QED Weighted: | 0.231 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.24 | MDCK Permeability: | 0.00001180 |
| Pgp-inhibitor: | 0.169 | Pgp-substrate: | 0.884 |
| Human Intestinal Absorption (HIA): | 0.029 | 20% Bioavailability (F20%): | 0.847 |
| 30% Bioavailability (F30%): | 0.85 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.946 | Plasma Protein Binding (PPB): | 91.77% |
| Volume Distribution (VD): | 2.211 | Fu: | 6.08% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.196 |
| CYP2C19-inhibitor: | 0.097 | CYP2C19-substrate: | 0.789 |
| CYP2C9-inhibitor: | 0.127 | CYP2C9-substrate: | 0.033 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.167 |
| CYP3A4-inhibitor: | 0.472 | CYP3A4-substrate: | 0.43 |
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ADMET: Excretion
| Clearance (CL): | 4.03 | Half-life (T1/2): | 0.341 |
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ADMET: Toxicity
| hERG Blockers: | 0.5 | Human Hepatotoxicity (H-HT): | 0.246 |
| Drug-inuced Liver Injury (DILI): | 0.133 | AMES Toxicity: | 0.024 |
| Rat Oral Acute Toxicity: | 0.977 | Maximum Recommended Daily Dose: | 0.947 |
| Skin Sensitization: | 0.871 | Carcinogencity: | 0.134 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.836 |
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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 | ||
| ENC002696 |  |
0.779 | D09WYX |  |
0.237 | ||
| ENC003173 |  |
0.767 | D0K7LU |  |
0.231 | ||
| ENC002240 |  |
0.752 | D06XHC |  |
0.227 | ||
| ENC003126 |  |
0.637 | D0I5DS |  |
0.227 | ||
| ENC004775 |  |
0.622 | D0CZ1Q |  |
0.227 | ||
| ENC003943 |  |
0.588 | D0Y7IU |  |
0.224 | ||
| ENC004446 |  |
0.585 | D04QNO |  |
0.224 | ||
| ENC002026 |  |
0.560 | D0K7HU |  |
0.222 | ||
| ENC002050 |  |
0.460 | D02JNM |  |
0.221 | ||
| ENC003310 |  |
0.430 | D0Z4ZT |  |
0.221 | ||