NPs Basic Information
|
Name |
Zizanene
|
| Molecular Formula | C15H24 | |
| IUPAC Name* |
(1R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene
|
|
| SMILES |
CC1=C[C@@H]2[C@H](CC1)C(=CC[C@@H]2C(C)C)C
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|
| InChI |
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15+/m1/s1
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|
| InChIKey |
QMAYBMKBYCGXDH-KFWWJZLASA-N
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|
| Synonyms |
Zizanene; (+)-alpha-amorphene; 20085-19-2; Amorphene; alpha-Amorphene; DTXSID601020740; Q67880158; (1R,4aS,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene
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|
| CAS | 20085-19-2 | |
| PubChem CID | 12306046 | |
| 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: | 204.35 | ALogp: | 4.1 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.524 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.388 | MDCK Permeability: | 0.00001450 |
| Pgp-inhibitor: | 0.051 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.984 |
| 30% Bioavailability (F30%): | 0.923 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.219 | Plasma Protein Binding (PPB): | 95.62% |
| Volume Distribution (VD): | 5.51 | Fu: | 3.03% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.876 | CYP1A2-substrate: | 0.434 |
| CYP2C19-inhibitor: | 0.616 | CYP2C19-substrate: | 0.91 |
| CYP2C9-inhibitor: | 0.73 | CYP2C9-substrate: | 0.254 |
| CYP2D6-inhibitor: | 0.027 | CYP2D6-substrate: | 0.119 |
| CYP3A4-inhibitor: | 0.464 | CYP3A4-substrate: | 0.396 |
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ADMET: Excretion
| Clearance (CL): | 14.203 | Half-life (T1/2): | 0.112 |
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ADMET: Toxicity
| hERG Blockers: | 0.076 | Human Hepatotoxicity (H-HT): | 0.289 |
| Drug-inuced Liver Injury (DILI): | 0.498 | AMES Toxicity: | 0.035 |
| Rat Oral Acute Toxicity: | 0.066 | Maximum Recommended Daily Dose: | 0.034 |
| Skin Sensitization: | 0.417 | Carcinogencity: | 0.47 |
| Eye Corrosion: | 0.746 | Eye Irritation: | 0.912 |
| Respiratory Toxicity: | 0.416 |
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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 | ||
| ENC002224 |  |
1.000 | D04CSZ |  |
0.296 | ||
| ENC003093 |  |
0.585 | D0V2JK |  |
0.223 | ||
| ENC000800 |  |
0.577 | D0P1FO |  |
0.221 | ||
| ENC002017 |  |
0.474 | D0A2AJ |  |
0.213 | ||
| ENC001316 |  |
0.464 | D04GJN |  |
0.211 | ||
| ENC000762 |  |
0.458 | D0O1UZ |  |
0.209 | ||
| ENC003087 |  |
0.439 | D09PJX |  |
0.193 | ||
| ENC000339 |  |
0.439 | D06GIP |  |
0.186 | ||
| ENC000535 |  |
0.414 | D0K7LU |  |
0.184 | ||
| ENC004253 |  |
0.407 | D01CKY |  |
0.183 | ||