NPs Basic Information
|
Name |
trichocarotin I
|
| Molecular Formula | C15H26O3 | |
| IUPAC Name* |
6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulene-1,2,3-triol
|
|
| SMILES |
CC1=CCC2(C)C(O)C(O)C(O)(C(C)C)C2CC1
|
|
| InChI |
InChI=1S/C15H26O3/c1-9(2)15(18)11-6-5-10(3)7-8-14(11,4)12(16)13(15)17/h7,9,11-13,16-18H,5-6,8H2,1-4H3/t11-,12-,13+,14-,15-/m0/s1
|
|
| InChIKey |
DGNNPIXUNPFXJJ-RMEBNNNOSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 254.37 | ALogp: | 1.9 |
| 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: | -4.428 | MDCK Permeability: | 0.00001870 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.024 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.515 |
| 30% Bioavailability (F30%): | 0.017 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.986 | Plasma Protein Binding (PPB): | 88.45% |
| Volume Distribution (VD): | 1.216 | Fu: | 11.75% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.032 | CYP1A2-substrate: | 0.129 |
| CYP2C19-inhibitor: | 0.012 | CYP2C19-substrate: | 0.799 |
| CYP2C9-inhibitor: | 0.013 | CYP2C9-substrate: | 0.441 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.261 |
| CYP3A4-inhibitor: | 0.023 | CYP3A4-substrate: | 0.153 |
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ADMET: Excretion
| Clearance (CL): | 10.127 | Half-life (T1/2): | 0.182 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.353 |
| Drug-inuced Liver Injury (DILI): | 0.036 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.162 | Maximum Recommended Daily Dose: | 0.036 |
| Skin Sensitization: | 0.054 | Carcinogencity: | 0.033 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.652 |
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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 | ||
| ENC004312 |  |
0.621 | D04CSZ |  |
0.246 | ||
| ENC003268 |  |
0.614 | D04VIS |  |
0.237 | ||
| ENC004225 |  |
0.469 | D01CKY |  |
0.234 | ||
| ENC005118 |  |
0.462 | D0Z1FX |  |
0.233 | ||
| ENC004313 |  |
0.448 | D08SVH |  |
0.229 | ||
| ENC004224 |  |
0.446 | D0N1TP |  |
0.229 | ||
| ENC004620 |  |
0.438 | D0L2LS |  |
0.217 | ||
| ENC000388 |  |
0.407 | D05BTM |  |
0.217 | ||
| ENC001637 |  |
0.407 | D0T2PL |  |
0.217 | ||
| ENC001077 |  |
0.406 | D0G5CF |  |
0.217 | ||