NPs Basic Information
|
Name |
Trichocarotin E
|
| Molecular Formula | C15H26O3 | |
| IUPAC Name* |
(1S,2R,3aR,8aS)-1-(2-hydroxypropan-2-yl)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol
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|
| SMILES |
CC1=CC[C@@]2(C[C@H]([C@@]([C@H]2CC1)(C(C)(C)O)O)O)C
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|
| InChI |
InChI=1S/C15H26O3/c1-10-5-6-11-14(4,8-7-10)9-12(16)15(11,18)13(2,3)17/h7,11-12,16-18H,5-6,8-9H2,1-4H3/t11-,12+,14+,15-/m0/s1
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|
| InChIKey |
OIQDRCFPGRCOGU-MXYBEHONSA-N
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|
| Synonyms |
Trichocarotin E
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|
| CAS | NA | |
| PubChem CID | 148772264 | |
| 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: | 254.36 | ALogp: | 1.8 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.63 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.503 | MDCK Permeability: | 0.00001350 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.22 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.872 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.846 | Plasma Protein Binding (PPB): | 84.57% |
| Volume Distribution (VD): | 1.08 | Fu: | 19.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.036 | CYP1A2-substrate: | 0.113 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.691 |
| CYP2C9-inhibitor: | 0.028 | CYP2C9-substrate: | 0.325 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.157 |
| CYP3A4-inhibitor: | 0.038 | CYP3A4-substrate: | 0.184 |
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ADMET: Excretion
| Clearance (CL): | 6.828 | Half-life (T1/2): | 0.392 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.171 |
| Drug-inuced Liver Injury (DILI): | 0.054 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.27 | Maximum Recommended Daily Dose: | 0.176 |
| Skin Sensitization: | 0.28 | Carcinogencity: | 0.931 |
| Eye Corrosion: | 0.011 | Eye Irritation: | 0.5 |
| Respiratory Toxicity: | 0.478 |
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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 | ||
| ENC003268 |  |
0.643 | D07QKN |  |
0.295 | ||
| ENC004620 |  |
0.508 | D0L2LS |  |
0.244 | ||
| ENC005118 |  |
0.484 | D0IT2G |  |
0.232 | ||
| ENC004313 |  |
0.470 | D0CW1P |  |
0.232 | ||
| ENC005115 |  |
0.469 | D07DVK |  |
0.232 | ||
| ENC004312 |  |
0.424 | D0P0HT |  |
0.227 | ||
| ENC005089 |  |
0.415 | D0R7JT |  |
0.224 | ||
| ENC004616 |  |
0.394 | D04VIS |  |
0.223 | ||
| ENC004617 |  |
0.394 | D0FL5V |  |
0.220 | ||
| ENC000860 |  |
0.388 | D03BLF |  |
0.220 | ||