NPs Basic Information
|
Name |
Sarisan
|
| Molecular Formula | C11H12O3 | |
| IUPAC Name* |
5-methoxy-6-prop-2-enyl-1,3-benzodioxole
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|
| SMILES |
COC1=CC2=C(C=C1CC=C)OCO2
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|
| InChI |
InChI=1S/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3,5-6H,1,4,7H2,2H3
|
|
| InChIKey |
FYRHTIWFKXZWAD-UHFFFAOYSA-N
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|
| Synonyms |
Sarisan; 18607-93-7; 1,3-Benzodioxole, 5-methoxy-6-(2-propenyl)-; 5-methoxy-6-prop-2-enyl-1,3-benzodioxole; CWL14ZQ19X; 5-allyl-6-methoxybenzo[d][1,3]dioxole; NSC-27868; NSC-44848; Benzene, 1-allyl-2-methoxy-4,5-methylenedioxy; AC1L3TZ6; AC1Q6ZU6; asaricin; 1-allyl-2-methoxy-4,5-methylenedioxybenzene; 4-Methoxysafrole; NSC 27868; starbld0000864; AI3-31217; UNII-CWL14ZQ19X; 1-Allyl-2-methoxy-4,5-(methylenedioxy)benzene; CHEBI:9031; SCHEMBL14552371; DTXSID10171851; 2-allyl-4,5-methylenedioxyanisole; ZINC899873; NSC27868; NSC44848; 5-allyl-6-methoxy-1,3-benzodioxole; 5-methoxy-6-(2-propenyl)-1,3-benzodioxole; 5-METHOXY-6-(2'-PROPENYL)BENZODIOXOLE; EN300-6746525; 5-methoxy-6-(prop-2-en-1-yl)-1,3-dioxaindane; Q27108222; 5-METHOXY-6-(2-PROPEN-1-YL)-1,3-BENZODIOXOLE; Z2182005509; 1,3-BENZODIOXOLE, 5-METHOXY-6-(2-PROPEN-1-YL)-; BENZENE, 1-ALLYL-2-METHOXY-4,5-(METHYLENEDIOXY)-
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|
| CAS | 18607-93-7 | |
| PubChem CID | 95289 | |
| 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: | 192.21 | ALogp: | 2.8 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 27.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.689 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.444 | MDCK Permeability: | 0.00002900 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.019 |
| 30% Bioavailability (F30%): | 0.896 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.552 | Plasma Protein Binding (PPB): | 93.61% |
| Volume Distribution (VD): | 1.155 | Fu: | 3.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.991 | CYP1A2-substrate: | 0.671 |
| CYP2C19-inhibitor: | 0.95 | CYP2C19-substrate: | 0.732 |
| CYP2C9-inhibitor: | 0.183 | CYP2C9-substrate: | 0.903 |
| CYP2D6-inhibitor: | 0.964 | CYP2D6-substrate: | 0.934 |
| CYP3A4-inhibitor: | 0.912 | CYP3A4-substrate: | 0.322 |
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ADMET: Excretion
| Clearance (CL): | 14.855 | Half-life (T1/2): | 0.613 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.038 |
| Drug-inuced Liver Injury (DILI): | 0.286 | AMES Toxicity: | 0.05 |
| Rat Oral Acute Toxicity: | 0.026 | Maximum Recommended Daily Dose: | 0.079 |
| Skin Sensitization: | 0.642 | Carcinogencity: | 0.96 |
| Eye Corrosion: | 0.09 | Eye Irritation: | 0.783 |
| Respiratory Toxicity: | 0.412 |
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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 | ||
| ENC005030 |  |
0.358 | D07UXP |  |
0.329 | ||
| ENC001052 |  |
0.352 | D0W8WB |  |
0.314 | ||
| ENC000095 |  |
0.352 | D02XSA |  |
0.299 | ||
| ENC000340 |  |
0.350 | D0L1JW |  |
0.290 | ||
| ENC001881 |  |
0.317 | D0D4HN |  |
0.276 | ||
| ENC004467 |  |
0.281 | D02FCQ |  |
0.253 | ||
| ENC000361 |  |
0.276 | D0T3NB |  |
0.239 | ||
| ENC006000 |  |
0.274 | D06GDY |  |
0.233 | ||
| ENC000027 |  |
0.273 | D0E9CD |  |
0.228 | ||
| ENC004144 |  |
0.269 | D0F7CS |  |
0.220 | ||