NPs Basic Information
|
Name |
Terrstatin A
|
| Molecular Formula | C16H24O3 | |
| IUPAC Name* |
methyl 3-[(1S,2S,6S,8aR)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propanoate
|
|
| SMILES |
C[C@H]1C=CC2=C[C@H](CC[C@@H]2[C@H]1CCC(=O)OC)CO
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|
| InChI |
InChI=1S/C16H24O3/c1-11-3-5-13-9-12(10-17)4-6-15(13)14(11)7-8-16(18)19-2/h3,5,9,11-12,14-15,17H,4,6-8,10H2,1-2H3/t11-,12-,14-,15-/m0/s1
|
|
| InChIKey |
TWKWQPCZOCTTBS-JURCDPSOSA-N
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|
| Synonyms |
Terrstatin A
|
|
| CAS | NA | |
| PubChem CID | 156582451 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 264.36 | ALogp: | 2.3 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.79 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.677 | MDCK Permeability: | 0.00002210 |
| Pgp-inhibitor: | 0.99 | Pgp-substrate: | 0.021 |
| Human Intestinal Absorption (HIA): | 0.323 | 20% Bioavailability (F20%): | 0.978 |
| 30% Bioavailability (F30%): | 0.985 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.487 | Plasma Protein Binding (PPB): | 86.31% |
| Volume Distribution (VD): | 0.567 | Fu: | 5.14% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.402 | CYP1A2-substrate: | 0.128 |
| CYP2C19-inhibitor: | 0.057 | CYP2C19-substrate: | 0.826 |
| CYP2C9-inhibitor: | 0.047 | CYP2C9-substrate: | 0.095 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.112 |
| CYP3A4-inhibitor: | 0.63 | CYP3A4-substrate: | 0.527 |
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ADMET: Excretion
| Clearance (CL): | 14.027 | Half-life (T1/2): | 0.884 |
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ADMET: Toxicity
| hERG Blockers: | 0.157 | Human Hepatotoxicity (H-HT): | 0.921 |
| Drug-inuced Liver Injury (DILI): | 0.034 | AMES Toxicity: | 0.064 |
| Rat Oral Acute Toxicity: | 0.347 | Maximum Recommended Daily Dose: | 0.927 |
| Skin Sensitization: | 0.976 | Carcinogencity: | 0.748 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.273 |
| Respiratory Toxicity: | 0.941 |
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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 | ||
 |
D06WTZ |  |
0.304 | ||||
|
D0H0ND |  |
0.298 | ||||
|
D02RQU |  |
0.288 | ||||
|
D07VBA |  |
0.245 | ||||
|
D02GJZ |  |
0.242 | ||||
|
D0U0XD |  |
0.223 | ||||
|
D03XTC |  |
0.220 | ||||
|
D03SXE |  |
0.218 | ||||
|
D0OL6O |  |
0.215 | ||||
|
D04XPW |  |
0.211 | ||||