NPs Basic Information
|
Name |
pannorin C
|
| Molecular Formula | C16H12O6 | |
| IUPAC Name* |
3,5,11-trihydroxy-11-methyl-12,16-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13-hexaen-15-one
|
|
| SMILES |
CC1(O)Cc2cc3cc(O)cc(O)c3c3oc(=O)cc(c23)O1
|
|
| InChI |
InChI=1S/C16H12O6/c1-16(20)6-8-2-7-3-9(17)4-10(18)13(7)15-14(8)11(22-16)5-12(19)21-15/h2-5,17-18,20H,6H2,1H3
|
|
| InChIKey |
SNMPDNBTBWBNPF-UHFFFAOYSA-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: | 300.27 | ALogp: | 2.0 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 100.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 22 | QED Weighted: | 0.436 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.989 | MDCK Permeability: | 0.00001020 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.089 | 20% Bioavailability (F20%): | 0.068 |
| 30% Bioavailability (F30%): | 0.989 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.029 | Plasma Protein Binding (PPB): | 86.08% |
| Volume Distribution (VD): | 0.819 | Fu: | 10.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.907 | CYP1A2-substrate: | 0.8 |
| CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.296 | CYP2C9-substrate: | 0.618 |
| CYP2D6-inhibitor: | 0.421 | CYP2D6-substrate: | 0.211 |
| CYP3A4-inhibitor: | 0.112 | CYP3A4-substrate: | 0.087 |
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ADMET: Excretion
| Clearance (CL): | 11.763 | Half-life (T1/2): | 0.698 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.134 |
| Drug-inuced Liver Injury (DILI): | 0.966 | AMES Toxicity: | 0.433 |
| Rat Oral Acute Toxicity: | 0.088 | Maximum Recommended Daily Dose: | 0.39 |
| Skin Sensitization: | 0.286 | Carcinogencity: | 0.172 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.287 |
| Respiratory Toxicity: | 0.372 |
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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 | ||
| ENC001001 |  |
0.494 | D04AIT |  |
0.368 | ||
| ENC003031 |  |
0.464 | D0K8KX |  |
0.344 | ||
| ENC005346 |  |
0.439 | D07MGA |  |
0.326 | ||
| ENC004676 |  |
0.435 | D0FA2O |  |
0.301 | ||
| ENC001542 |  |
0.435 | D06GCK |  |
0.262 | ||
| ENC005370 |  |
0.435 | D06TJJ |  |
0.255 | ||
| ENC001574 |  |
0.430 | D0AZ8C |  |
0.252 | ||
| ENC001652 |  |
0.430 | D08SKH |  |
0.244 | ||
| ENC001951 |  |
0.417 | D07EXH |  |
0.232 | ||
| ENC003504 |  |
0.415 | D02PMO |  |
0.225 | ||