NPs Basic Information
|
Name |
(+)-territonin-A
|
| Molecular Formula | C26H34O7 | |
| IUPAC Name* |
methyl6-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,5,8-trioxo-4,4a,9,10,10b,11-hexahydronaphtho[1,2-h]isochromene-2-carboxylate
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|
| SMILES |
C=C1CC2C3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)C2(C)C2COC(C)(C(=O)OC)C(=O)C12C
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|
| InChI |
InChI=1S/C26H34O7/c1-13-11-14-23(4)10-9-16(27)22(2,3)18(23)17(28)19(29)25(14,6)15-12-33-26(7,21(31)32-8)20(30)24(13,15)5/h14-15,28H,1,9-12H2,2-8H3/t14-,15-,23-,24+,25-,26-/m1/s1
|
|
| InChIKey |
VXFGZIBKCIFQOX-ZWYKWBDZSA-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: | 458.55 | ALogp: | 3.5 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 33 | QED Weighted: | 0.356 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.236 | MDCK Permeability: | 0.00002110 |
| Pgp-inhibitor: | 0.982 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.049 | 20% Bioavailability (F20%): | 0.569 |
| 30% Bioavailability (F30%): | 0.741 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.977 | Plasma Protein Binding (PPB): | 71.42% |
| Volume Distribution (VD): | 0.513 | Fu: | 31.58% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.001 | CYP1A2-substrate: | 0.98 |
| CYP2C19-inhibitor: | 0.086 | CYP2C19-substrate: | 0.933 |
| CYP2C9-inhibitor: | 0.034 | CYP2C9-substrate: | 0.062 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.106 |
| CYP3A4-inhibitor: | 0.812 | CYP3A4-substrate: | 0.935 |
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ADMET: Excretion
| Clearance (CL): | 5.761 | Half-life (T1/2): | 0.146 |
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ADMET: Toxicity
| hERG Blockers: | 0 | Human Hepatotoxicity (H-HT): | 0.128 |
| Drug-inuced Liver Injury (DILI): | 0.766 | AMES Toxicity: | 0.572 |
| Rat Oral Acute Toxicity: | 0.385 | Maximum Recommended Daily Dose: | 0.184 |
| Skin Sensitization: | 0.019 | Carcinogencity: | 0.411 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.825 |
| Respiratory Toxicity: | 0.852 |
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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 | ||
| ENC002162 |  |
0.776 | D0H2MO |  |
0.240 | ||
| ENC002369 |  |
0.571 | D0Q4SD |  |
0.232 | ||
| ENC003284 |  |
0.571 | D0X4RS |  |
0.231 | ||
| ENC003850 |  |
0.548 | D0D2VS |  |
0.225 | ||
| ENC006004 |  |
0.475 | D0Y2YP |  |
0.223 | ||
| ENC002033 |  |
0.403 | D04GJN |  |
0.222 | ||
| ENC003376 |  |
0.398 | D0EP0C |  |
0.219 | ||
| ENC005629 |  |
0.357 | D0IX6I |  |
0.217 | ||
| ENC005965 |  |
0.333 | D06IIB |  |
0.214 | ||
| ENC005403 |  |
0.331 | D0I2SD |  |
0.213 | ||