NPs Basic Information
|
Name |
Trichoacorenol B
|
| Molecular Formula | C15H26O2 | |
| IUPAC Name* |
(1S,4S,5S,9R)-8-(hydroxymethyl)-1-methyl-4-propan-2-ylspiro[4.5]dec-7-en-9-ol
|
|
| SMILES |
C[C@H]1CC[C@H]([C@]12CC=C([C@@H](C2)O)CO)C(C)C
|
|
| InChI |
InChI=1S/C15H26O2/c1-10(2)13-5-4-11(3)15(13)7-6-12(9-16)14(17)8-15/h6,10-11,13-14,16-17H,4-5,7-9H2,1-3H3/t11-,13-,14+,15-/m0/s1
|
|
| InChIKey |
MTFXKUDGSGWVIS-MHEUCROKSA-N
|
|
| Synonyms |
Trichoacorenol B
|
|
| CAS | NA | |
| PubChem CID | 139591328 | |
| 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: | 238.37 | ALogp: | 3.2 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.722 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.419 | MDCK Permeability: | 0.00000822 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.329 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.996 |
| 30% Bioavailability (F30%): | 0.99 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.51 | Plasma Protein Binding (PPB): | 63.22% |
| Volume Distribution (VD): | 1.218 | Fu: | 21.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.094 | CYP1A2-substrate: | 0.123 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.749 |
| CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.069 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.123 |
| CYP3A4-inhibitor: | 0.116 | CYP3A4-substrate: | 0.246 |
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ADMET: Excretion
| Clearance (CL): | 8.803 | Half-life (T1/2): | 0.472 |
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ADMET: Toxicity
| hERG Blockers: | 0.036 | Human Hepatotoxicity (H-HT): | 0.189 |
| Drug-inuced Liver Injury (DILI): | 0.24 | AMES Toxicity: | 0.074 |
| Rat Oral Acute Toxicity: | 0.592 | Maximum Recommended Daily Dose: | 0.954 |
| Skin Sensitization: | 0.897 | Carcinogencity: | 0.925 |
| Eye Corrosion: | 0.594 | Eye Irritation: | 0.949 |
| Respiratory Toxicity: | 0.957 |
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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 | ||
| ENC004827 |  |
0.468 | D04CSZ |  |
0.316 | ||
| ENC003947 |  |
0.446 | D08SVH |  |
0.231 | ||
| ENC004826 |  |
0.444 | D0Y7LD |  |
0.229 | ||
| ENC003908 |  |
0.424 | D07DVK |  |
0.222 | ||
| ENC003907 |  |
0.424 | D0IT2G |  |
0.222 | ||
| ENC001831 |  |
0.381 | D0CW1P |  |
0.222 | ||
| ENC005118 |  |
0.362 | D05BTM |  |
0.219 | ||
| ENC004004 |  |
0.343 | D0G5CF |  |
0.219 | ||
| ENC002392 |  |
0.338 | D0T2PL |  |
0.219 | ||
| ENC000786 |  |
0.338 | D0K5WS |  |
0.216 | ||