NPs Basic Information
|
Name |
Trichodermarin A
|
| Molecular Formula | C15H22O4 | |
| IUPAC Name* |
(1R,6R,7S,8R,10R,11R)-11-(hydroxymethyl)-3,6,7-trimethyl-12,13-dioxatetracyclo[8.2.1.01,6.07,11]tridec-2-en-8-ol
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|
| SMILES |
CC1=C[C@]23[C@](CC1)([C@]4([C@@H](C[C@H]([C@]4(O2)CO)O3)O)C)C
|
|
| InChI |
InChI=1S/C15H22O4/c1-9-4-5-12(2)13(3)10(17)6-11-14(13,8-16)19-15(12,7-9)18-11/h7,10-11,16-17H,4-6,8H2,1-3H3/t10-,11-,12-,13-,14-,15-/m1/s1
|
|
| InChIKey |
JIJNSMKVZQMTNR-BXLXJSPXSA-N
|
|
| Synonyms |
Trichodermarin A; CHEMBL4518924
|
|
| CAS | NA | |
| PubChem CID | 145720818 | |
| ChEMBL ID | CHEMBL4518924 |
*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: | 266.33 | ALogp: | 0.5 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 58.9 | Aromatic Rings: | 4 |
| Heavy Atoms: | 19 | QED Weighted: | 0.711 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.056 | MDCK Permeability: | 0.00001270 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.036 |
| Human Intestinal Absorption (HIA): | 0.036 | 20% Bioavailability (F20%): | 0.143 |
| 30% Bioavailability (F30%): | 0.29 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.968 | Plasma Protein Binding (PPB): | 60.80% |
| Volume Distribution (VD): | 1.081 | Fu: | 48.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.021 | CYP1A2-substrate: | 0.947 |
| CYP2C19-inhibitor: | 0.037 | CYP2C19-substrate: | 0.862 |
| CYP2C9-inhibitor: | 0.024 | CYP2C9-substrate: | 0.048 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.193 |
| CYP3A4-inhibitor: | 0.084 | CYP3A4-substrate: | 0.592 |
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ADMET: Excretion
| Clearance (CL): | 7.886 | Half-life (T1/2): | 0.839 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.86 |
| Drug-inuced Liver Injury (DILI): | 0.292 | AMES Toxicity: | 0.913 |
| Rat Oral Acute Toxicity: | 0.121 | Maximum Recommended Daily Dose: | 0.456 |
| Skin Sensitization: | 0.532 | Carcinogencity: | 0.949 |
| Eye Corrosion: | 0.035 | Eye Irritation: | 0.816 |
| Respiratory Toxicity: | 0.8 |
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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 | ||
| ENC002231 |  |
0.423 | D0Y2YP |  |
0.271 | ||
| ENC003277 |  |
0.298 | D02JNM |  |
0.264 | ||
| ENC001879 |  |
0.295 | D06IIB |  |
0.259 | ||
| ENC004718 |  |
0.293 | D02QJH |  |
0.255 | ||
| ENC002907 |  |
0.293 | D0IT2G |  |
0.233 | ||
| ENC006152 |  |
0.291 | D0CW1P |  |
0.233 | ||
| ENC005756 |  |
0.287 | D07DVK |  |
0.233 | ||
| ENC004215 |  |
0.282 | D0Y7IU |  |
0.232 | ||
| ENC003903 |  |
0.282 | D04QNO |  |
0.232 | ||
| ENC003909 |  |
0.282 | D0L2LS |  |
0.232 | ||