NPs Basic Information
|
Name |
Trichocarotin F
|
| Molecular Formula | C15H26O3 | |
| IUPAC Name* |
(1S,2R,3aR,4R,8aS)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2,4-triol
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|
| SMILES |
CC1=C[C@H]([C@@]2(C[C@H]([C@@]([C@H]2CC1)(C(C)C)O)O)C)O
|
|
| InChI |
InChI=1S/C15H26O3/c1-9(2)15(18)11-6-5-10(3)7-12(16)14(11,4)8-13(15)17/h7,9,11-13,16-18H,5-6,8H2,1-4H3/t11-,12+,13+,14+,15-/m0/s1
|
|
| InChIKey |
URONYSOGRKTWAI-JARUQAPTSA-N
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|
| Synonyms |
Trichocarotin F
|
|
| CAS | NA | |
| PubChem CID | 156581633 | |
| 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: | 1.5 |
| 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: | -4.645 | MDCK Permeability: | 0.00001070 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.928 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.297 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.619 | Plasma Protein Binding (PPB): | 83.71% |
| Volume Distribution (VD): | 1.619 | Fu: | 14.60% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.064 | CYP1A2-substrate: | 0.142 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.769 |
| CYP2C9-inhibitor: | 0.021 | CYP2C9-substrate: | 0.521 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.306 |
| CYP3A4-inhibitor: | 0.027 | CYP3A4-substrate: | 0.187 |
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ADMET: Excretion
| Clearance (CL): | 4.794 | Half-life (T1/2): | 0.573 |
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ADMET: Toxicity
| hERG Blockers: | 0.056 | Human Hepatotoxicity (H-HT): | 0.895 |
| Drug-inuced Liver Injury (DILI): | 0.091 | AMES Toxicity: | 0.128 |
| Rat Oral Acute Toxicity: | 0.919 | Maximum Recommended Daily Dose: | 0.248 |
| Skin Sensitization: | 0.188 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.371 |
| Respiratory Toxicity: | 0.954 |
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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 | ||
| ENC005115 |  |
0.621 | D04VIS |  |
0.250 | ||
| ENC003268 |  |
0.614 | D04CSZ |  |
0.246 | ||
| ENC004224 |  |
0.541 | D0L2LS |  |
0.244 | ||
| ENC005118 |  |
0.508 | D0CZ1Q |  |
0.237 | ||
| ENC004313 |  |
0.492 | D01CKY |  |
0.234 | ||
| ENC005116 |  |
0.469 | D0IT2G |  |
0.232 | ||
| ENC002415 |  |
0.439 | D07DVK |  |
0.232 | ||
| ENC004616 |  |
0.438 | D0CW1P |  |
0.232 | ||
| ENC004225 |  |
0.424 | D03BLF |  |
0.232 | ||
| ENC005117 |  |
0.415 | D0N1TP |  |
0.229 | ||