NPs Basic Information
|
Name |
trichoderiol A
|
| Molecular Formula | C14H24O2 | |
| IUPAC Name* |
5-(3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl)-2-methylpent-2-en-1-ol
|
|
| SMILES |
CC(=CCCC1(C)OC2CCC1C2C)CO
|
|
| InChI |
InChI=1S/C14H24O2/c1-10(9-15)5-4-8-14(3)12-6-7-13(16-14)11(12)2/h5,11-13,15H,4,6-9H2,1-3H3/b10-5+/t11-,12-,13+,14-/m1/s1
|
|
| InChIKey |
QUNHBEHZAWYSIC-KIATVXBZSA-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: | 224.34 | ALogp: | 2.9 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 29.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.738 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.406 | MDCK Permeability: | 0.00001950 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.106 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.405 | Plasma Protein Binding (PPB): | 92.30% |
| Volume Distribution (VD): | 1.498 | Fu: | 7.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.051 | CYP1A2-substrate: | 0.253 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.885 |
| CYP2C9-inhibitor: | 0.02 | CYP2C9-substrate: | 0.14 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.502 |
| CYP3A4-inhibitor: | 0.052 | CYP3A4-substrate: | 0.304 |
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ADMET: Excretion
| Clearance (CL): | 16.119 | Half-life (T1/2): | 0.39 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.311 |
| Drug-inuced Liver Injury (DILI): | 0.074 | AMES Toxicity: | 0.039 |
| Rat Oral Acute Toxicity: | 0.063 | Maximum Recommended Daily Dose: | 0.144 |
| Skin Sensitization: | 0.582 | Carcinogencity: | 0.431 |
| Eye Corrosion: | 0.027 | Eye Irritation: | 0.591 |
| Respiratory Toxicity: | 0.84 |
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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 | ||
| ENC002414 |  |
0.400 | D0N6FH |  |
0.235 | ||
| ENC001811 |  |
0.315 | D0D4JO |  |
0.227 | ||
| ENC002339 |  |
0.313 | D0Y5ZA |  |
0.218 | ||
| ENC002301 |  |
0.304 | D03VFL |  |
0.208 | ||
| ENC001868 |  |
0.299 | D0S3WH |  |
0.205 | ||
| ENC001869 |  |
0.299 | D04CSZ |  |
0.197 | ||
| ENC005805 |  |
0.299 | D04QNO |  |
0.193 | ||
| ENC003075 |  |
0.294 | D0Y7IU |  |
0.193 | ||
| ENC001738 |  |
0.292 | D0X7XG |  |
0.192 | ||
| ENC000952 |  |
0.275 | D04SFH |  |
0.191 | ||