NPs Basic Information
|
Name |
Trichoacorenol C
|
| Molecular Formula | C15H26O3 | |
| IUPAC Name* |
(1S,4S,5S,7R,8R)-8-(hydroxymethyl)-1-methyl-4-propan-2-ylspiro[4.5]dec-9-ene-7,8-diol
|
|
| SMILES |
C[C@H]1CC[C@H]([C@@]12C[C@H]([C@@](C=C2)(CO)O)O)C(C)C
|
|
| InChI |
InChI=1S/C15H26O3/c1-10(2)12-5-4-11(3)14(12)6-7-15(18,9-16)13(17)8-14/h6-7,10-13,16-18H,4-5,8-9H2,1-3H3/t11-,12-,13+,14-,15+/m0/s1
|
|
| InChIKey |
FIQAIBARTVFFLO-SBJFKYEJSA-N
|
|
| Synonyms |
Trichoacorenol C
|
|
| CAS | NA | |
| PubChem CID | 139591329 | |
| 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: | 2.7 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.663 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.426 | MDCK Permeability: | 0.00001740 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.427 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.021 |
| 30% Bioavailability (F30%): | 0.007 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.981 | Plasma Protein Binding (PPB): | 57.32% |
| Volume Distribution (VD): | 1.296 | Fu: | 28.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.053 | CYP1A2-substrate: | 0.137 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.764 |
| CYP2C9-inhibitor: | 0.02 | CYP2C9-substrate: | 0.137 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.126 |
| CYP3A4-inhibitor: | 0.289 | CYP3A4-substrate: | 0.24 |
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ADMET: Excretion
| Clearance (CL): | 5.84 | Half-life (T1/2): | 0.693 |
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ADMET: Toxicity
| hERG Blockers: | 0.046 | Human Hepatotoxicity (H-HT): | 0.072 |
| Drug-inuced Liver Injury (DILI): | 0.039 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.884 | Maximum Recommended Daily Dose: | 0.856 |
| Skin Sensitization: | 0.911 | Carcinogencity: | 0.603 |
| Eye Corrosion: | 0.782 | Eye Irritation: | 0.972 |
| Respiratory Toxicity: | 0.933 |
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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 | ||
| ENC003946 |  |
0.446 | D04CSZ |  |
0.305 | ||
| ENC005118 |  |
0.333 | D0IT2G |  |
0.268 | ||
| ENC005116 |  |
0.319 | D07DVK |  |
0.268 | ||
| ENC004312 |  |
0.319 | D0CW1P |  |
0.268 | ||
| ENC004004 |  |
0.315 | D08PIQ |  |
0.247 | ||
| ENC004827 |  |
0.310 | D0FL5V |  |
0.242 | ||
| ENC004784 |  |
0.308 | D03IKT |  |
0.242 | ||
| ENC004545 |  |
0.307 | D03HYX |  |
0.242 | ||
| ENC004725 |  |
0.307 | D0F1EX |  |
0.242 | ||
| ENC004723 |  |
0.307 | D0D1SG |  |
0.240 | ||