NPs Basic Information
|
Name |
trichocarotin K
|
| Molecular Formula | C15H26O3 | |
| IUPAC Name* |
1,2-dihydroxy-3a,6-dimethyl-1-propan-2-yl-3,4,6,7,8,8a-hexahydro-2H-azulen-5-one
|
|
| SMILES |
CC1CCC2C(C)(CC1=O)CC(O)C2(O)C(C)C
|
|
| InChI |
InChI=1S/C15H26O3/c1-9(2)15(18)12-6-5-10(3)11(16)7-14(12,4)8-13(15)17/h9-10,12-13,17-18H,5-8H2,1-4H3/t10-,12-,13+,14+,15-/m0/s1
|
|
| InChIKey |
AIYGZSVAMOOFCB-MQFWEAQZSA-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: | 2.1 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.756 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.575 | MDCK Permeability: | 0.00002460 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.035 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.109 |
| 30% Bioavailability (F30%): | 0.047 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.99 | Plasma Protein Binding (PPB): | 65.22% |
| Volume Distribution (VD): | 1.504 | Fu: | 36.25% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.272 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.867 |
| CYP2C9-inhibitor: | 0.021 | CYP2C9-substrate: | 0.264 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.555 |
| CYP3A4-inhibitor: | 0.055 | CYP3A4-substrate: | 0.256 |
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ADMET: Excretion
| Clearance (CL): | 10.175 | Half-life (T1/2): | 0.615 |
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ADMET: Toxicity
| hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.536 |
| Drug-inuced Liver Injury (DILI): | 0.253 | AMES Toxicity: | 0.027 |
| Rat Oral Acute Toxicity: | 0.428 | Maximum Recommended Daily Dose: | 0.124 |
| Skin Sensitization: | 0.061 | Carcinogencity: | 0.021 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.016 |
| Respiratory Toxicity: | 0.337 |
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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 |  |
0.559 | D04CSZ |  |
0.288 | ||
| ENC004224 |  |
0.541 | D0P0HT |  |
0.280 | ||
| ENC002415 |  |
0.532 | D0L2LS |  |
0.273 | ||
| ENC004313 |  |
0.516 | D04SFH |  |
0.264 | ||
| ENC005118 |  |
0.508 | D0I2SD |  |
0.250 | ||
| ENC004312 |  |
0.469 | D08PIQ |  |
0.250 | ||
| ENC004618 |  |
0.438 | D0IT2G |  |
0.245 | ||
| ENC005117 |  |
0.415 | D0FL5V |  |
0.245 | ||
| ENC003477 |  |
0.385 | D03HYX |  |
0.245 | ||
| ENC005115 |  |
0.382 | D0CW1P |  |
0.245 | ||