NPs Basic Information
|
Name |
Spiro[5.5]undeca-1,8-diene, 1,5,5,9-tetramethyl-
|
| Molecular Formula | C15H24 | |
| IUPAC Name* |
1,5,5,9-tetramethylspiro[5.5]undeca-1,9-diene
|
|
| SMILES |
CC1=CCC2(CC1)C(=CCCC2(C)C)C
|
|
| InChI |
InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h6-7H,5,8-11H2,1-4H3
|
|
| InChIKey |
SIBCECUUMHIAAM-UHFFFAOYSA-N
|
|
| Synonyms |
.alpha.-Chamigrene; Spiro[5.5]undeca-1,8-diene, 1,5,5,9-tetramethyl-, (R)-; 2,7-Chamigradiene; Spiro[5.5]undeca-1,8-diene, 1,5,5,9-tetramethyl-; 18045-70-0; DTXSID70334122; 1,5,5,9-Tetramethylspiro[5.5]undeca-1,8-diene #
|
|
| CAS | 18045-70-0 | |
| PubChem CID | 519725 | |
| 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: | 4.4 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.472 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.433 | MDCK Permeability: | 0.00001150 |
| Pgp-inhibitor: | 0.471 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.911 |
| 30% Bioavailability (F30%): | 0.681 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.092 | Plasma Protein Binding (PPB): | 96.97% |
| Volume Distribution (VD): | 4.952 | Fu: | 3.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.509 | CYP1A2-substrate: | 0.459 |
| CYP2C19-inhibitor: | 0.62 | CYP2C19-substrate: | 0.916 |
| CYP2C9-inhibitor: | 0.441 | CYP2C9-substrate: | 0.894 |
| CYP2D6-inhibitor: | 0.027 | CYP2D6-substrate: | 0.489 |
| CYP3A4-inhibitor: | 0.291 | CYP3A4-substrate: | 0.203 |
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ADMET: Excretion
| Clearance (CL): | 11.473 | Half-life (T1/2): | 0.06 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.617 |
| Drug-inuced Liver Injury (DILI): | 0.029 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.091 | Maximum Recommended Daily Dose: | 0.053 |
| Skin Sensitization: | 0.101 | Carcinogencity: | 0.807 |
| Eye Corrosion: | 0.695 | Eye Irritation: | 0.964 |
| Respiratory Toxicity: | 0.941 |
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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 | ||
| ENC000588 |  |
0.577 | D04GJN |  |
0.239 | ||
| ENC002112 |  |
0.414 | D01CKY |  |
0.222 | ||
| ENC001077 |  |
0.400 | D0F1UL |  |
0.221 | ||
| ENC001316 |  |
0.390 | D0K0EK |  |
0.220 | ||
| ENC003502 |  |
0.384 | D02CNR |  |
0.216 | ||
| ENC002074 |  |
0.371 | D0Z1XD |  |
0.214 | ||
| ENC001813 |  |
0.367 | D0I2SD |  |
0.211 | ||
| ENC002652 |  |
0.367 | D0V2JK |  |
0.211 | ||
| ENC003911 |  |
0.348 | D0H1QY |  |
0.207 | ||
| ENC000388 |  |
0.346 | D07BSQ |  |
0.207 | ||