NPs Basic Information
|
Name |
Terrstatin B
|
| Molecular Formula | C16H24O3 | |
| IUPAC Name* |
methyl 3-[(1S,2S,6R,8aR)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propanoate
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|
| 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-NEBZKDRISA-N
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|
| Synonyms |
Terrstatin B
|
|
| CAS | NA | |
| PubChem CID | 156582452 | |
| 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: | -4.695 | MDCK Permeability: | 0.00002370 |
| Pgp-inhibitor: | 0.995 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.268 | 20% Bioavailability (F20%): | 0.987 |
| 30% Bioavailability (F30%): | 0.968 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.319 | Plasma Protein Binding (PPB): | 93.24% |
| Volume Distribution (VD): | 0.553 | Fu: | 2.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.352 | CYP1A2-substrate: | 0.117 |
| CYP2C19-inhibitor: | 0.05 | CYP2C19-substrate: | 0.835 |
| CYP2C9-inhibitor: | 0.051 | CYP2C9-substrate: | 0.061 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.092 |
| CYP3A4-inhibitor: | 0.617 | CYP3A4-substrate: | 0.684 |
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ADMET: Excretion
| Clearance (CL): | 11.465 | Half-life (T1/2): | 0.878 |
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ADMET: Toxicity
| hERG Blockers: | 0.162 | Human Hepatotoxicity (H-HT): | 0.924 |
| Drug-inuced Liver Injury (DILI): | 0.04 | AMES Toxicity: | 0.09 |
| Rat Oral Acute Toxicity: | 0.184 | Maximum Recommended Daily Dose: | 0.953 |
| Skin Sensitization: | 0.965 | Carcinogencity: | 0.485 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.206 |
| Respiratory Toxicity: | 0.938 |
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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 | ||
| ENC004384 |  |
1.000 | D06WTZ |  |
0.304 | ||
| ENC006008 |  |
0.545 | D0H0ND |  |
0.298 | ||
| ENC002332 |  |
0.420 | D02RQU |  |
0.288 | ||
| ENC006006 |  |
0.330 | D07VBA |  |
0.245 | ||
| ENC000662 |  |
0.310 | D02GJZ |  |
0.242 | ||
| ENC006007 |  |
0.310 | D0U0XD |  |
0.223 | ||
| ENC001102 |  |
0.307 | D03XTC |  |
0.220 | ||
| ENC002580 |  |
0.304 | D03SXE |  |
0.218 | ||
| ENC001935 |  |
0.300 | D0OL6O |  |
0.215 | ||
| ENC002912 |  |
0.297 | D04XPW |  |
0.211 | ||