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Name |
beta-Chamigrene
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Molecular Formula | C15H24 | |
IUPAC Name* |
5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-ene
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SMILES |
CC1=CCC2(CC1)C(=C)CCCC2(C)C
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InChI |
InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3
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InChIKey |
WLNGPDPILFYWKF-UHFFFAOYSA-N
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Synonyms |
.beta.-Chamigrene; Chamigrene; Chamigren; 3,7,7-trimethyl-11-methylidenespiro[5.5]undec-2-ene; Spiro[5.5]undec-2-ene, 3,7,7-trimethyl-11-methylene-, (-)-; CHEBI:61744; DB-065465; FT-0773907; 3,7,7-Trimethyl-11-methylenespiro[5.5]undeca-2-ene; 5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-ene; Q27131361; 3,7,7-Trimethyl-11-methylenespiro[5.5]undec-2-ene #; Spiro[5.5]undec-2-ene, 3,7,7-trimethyl-11-methylene-, (R)-
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CAS | NA | |
PubChem CID | 29073 | |
ChEMBL ID | NA |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 204.35 | ALogp: | 4.7 |
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 |
Caco-2 Permeability: | -4.501 | MDCK Permeability: | 0.00001170 |
Pgp-inhibitor: | 0.653 | Pgp-substrate: | 0 |
Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.924 |
30% Bioavailability (F30%): | 0.473 |
Blood-Brain-Barrier Penetration (BBB): | 0.236 | Plasma Protein Binding (PPB): | 94.16% |
Volume Distribution (VD): | 3.43 | Fu: | 5.84% |
CYP1A2-inhibitor: | 0.566 | CYP1A2-substrate: | 0.636 |
CYP2C19-inhibitor: | 0.605 | CYP2C19-substrate: | 0.929 |
CYP2C9-inhibitor: | 0.411 | CYP2C9-substrate: | 0.894 |
CYP2D6-inhibitor: | 0.024 | CYP2D6-substrate: | 0.683 |
CYP3A4-inhibitor: | 0.333 | CYP3A4-substrate: | 0.215 |
Clearance (CL): | 9.268 | Half-life (T1/2): | 0.058 |
hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.554 |
Drug-inuced Liver Injury (DILI): | 0.03 | AMES Toxicity: | 0.011 |
Rat Oral Acute Toxicity: | 0.1 | Maximum Recommended Daily Dose: | 0.101 |
Skin Sensitization: | 0.05 | Carcinogencity: | 0.849 |
Eye Corrosion: | 0.328 | Eye Irritation: | 0.96 |
Respiratory Toxicity: | 0.954 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC001135 | ![]() |
0.577 | D0Z1XD | ![]() |
0.244 | ||
ENC002199 | ![]() |
0.390 | D0G8BV | ![]() |
0.235 | ||
ENC001663 | ![]() |
0.390 | D07BSQ | ![]() |
0.235 | ||
ENC001077 | ![]() |
0.377 | D0K0EK | ![]() |
0.235 | ||
ENC002337 | ![]() |
0.371 | D06XMU | ![]() |
0.235 | ||
ENC001813 | ![]() |
0.367 | D0L2LS | ![]() |
0.233 | ||
ENC001826 | ![]() |
0.367 | D0A2AJ | ![]() |
0.230 | ||
ENC001080 | ![]() |
0.367 | D02CNR | ![]() |
0.229 | ||
ENC001630 | ![]() |
0.367 | D0F2AK | ![]() |
0.227 | ||
ENC001565 | ![]() |
0.367 | D04GJN | ![]() |
0.225 |