NPs Basic Information
|
Name |
Isoshamixanthone
|
| Molecular Formula | C25H26O5 | |
| IUPAC Name* |
1,11-dihydroxy-5-methyl-10-(3-methylbut-2-enyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
|
|
| SMILES |
C=C(C)C1COc2c(C)cc3oc4ccc(CC=C(C)C)c(O)c4c(=O)c3c2C1O
|
|
| InChI |
InChI=1S/C25H26O5/c1-12(2)6-7-15-8-9-17-20(22(15)26)24(28)19-18(30-17)10-14(5)25-21(19)23(27)16(11-29-25)13(3)4/h6,8-10,16,23,26-27H,3,7,11H2,1-2,4-5H3/t16-,23-/m0/s1
|
|
| InChIKey |
UAGOXGIYOPSKFF-HJPURHCSSA-N
|
|
| 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: | 406.48 | ALogp: | 5.1 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 79.9 | Aromatic Rings: | 4 |
| Heavy Atoms: | 30 | QED Weighted: | 0.449 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.808 | MDCK Permeability: | 0.00001140 |
| Pgp-inhibitor: | 0.722 | Pgp-substrate: | 0.124 |
| Human Intestinal Absorption (HIA): | 0.075 | 20% Bioavailability (F20%): | 0.5 |
| 30% Bioavailability (F30%): | 0.014 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.008 | Plasma Protein Binding (PPB): | 91.02% |
| Volume Distribution (VD): | 0.721 | Fu: | 4.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.453 | CYP1A2-substrate: | 0.854 |
| CYP2C19-inhibitor: | 0.696 | CYP2C19-substrate: | 0.255 |
| CYP2C9-inhibitor: | 0.827 | CYP2C9-substrate: | 0.869 |
| CYP2D6-inhibitor: | 0.584 | CYP2D6-substrate: | 0.536 |
| CYP3A4-inhibitor: | 0.224 | CYP3A4-substrate: | 0.199 |
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ADMET: Excretion
| Clearance (CL): | 1.914 | Half-life (T1/2): | 0.063 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.838 |
| Drug-inuced Liver Injury (DILI): | 0.5 | AMES Toxicity: | 0.395 |
| Rat Oral Acute Toxicity: | 0.324 | Maximum Recommended Daily Dose: | 0.824 |
| Skin Sensitization: | 0.529 | Carcinogencity: | 0.614 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.195 |
| Respiratory Toxicity: | 0.138 |
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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 | ||
 |
D0Q0PR |  |
0.297 | ||||
|
D0F7CS |  |
0.252 | ||||
|
D06GCK |  |
0.248 | ||||
|
D0K8KX |  |
0.246 | ||||
|
D0O1UZ |  |
0.239 | ||||
|
D0W6DG |  |
0.228 | ||||
|
D0O6KE |  |
0.224 | ||||
|
D04TDQ |  |
0.219 | ||||
|
D04AIT |  |
0.217 | ||||
|
D06XZW |  |
0.217 | ||||