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Name |
Cubitene
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Molecular Formula | C20H32 | |
IUPAC Name* |
(1Z,5Z,8S,10R)-1,5-dimethyl-8,10-bis(prop-1-en-2-yl)cyclododeca-1,5-diene
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SMILES |
C/C/1=C/CC/C(=C\C[C@@H](C[C@@H](CC1)C(=C)C)C(=C)C)/C
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InChI |
InChI=1S/C20H32/c1-15(2)19-12-10-17(5)8-7-9-18(6)11-13-20(14-19)16(3)4/h8,11,19-20H,1,3,7,9-10,12-14H2,2,4-6H3/b17-8-,18-11-/t19-,20+/m1/s1
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InChIKey |
CIJBIDDWTJGAAD-SPRGCWLUSA-N
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Synonyms |
Cubitene; (1e,5e,8s,10r)-1,5-dimethyl-8,10-di(prop-1-en-2-yl)cyclododeca-1,5-diene; 66723-19-1
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CAS | NA | |
PubChem CID | 101316901 | |
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: | 272.5 | ALogp: | 6.7 |
HBD: | 0 | HBA: | 0 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
Heavy Atoms: | 20 | QED Weighted: | 0.499 |
Caco-2 Permeability: | -4.683 | MDCK Permeability: | 0.00001630 |
Pgp-inhibitor: | 0.997 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.032 | 20% Bioavailability (F20%): | 0.982 |
30% Bioavailability (F30%): | 0.163 |
Blood-Brain-Barrier Penetration (BBB): | 0.071 | Plasma Protein Binding (PPB): | 98.09% |
Volume Distribution (VD): | 2.571 | Fu: | 1.40% |
CYP1A2-inhibitor: | 0.232 | CYP1A2-substrate: | 0.651 |
CYP2C19-inhibitor: | 0.289 | CYP2C19-substrate: | 0.844 |
CYP2C9-inhibitor: | 0.202 | CYP2C9-substrate: | 0.839 |
CYP2D6-inhibitor: | 0.146 | CYP2D6-substrate: | 0.931 |
CYP3A4-inhibitor: | 0.473 | CYP3A4-substrate: | 0.3 |
Clearance (CL): | 3.875 | Half-life (T1/2): | 0.685 |
hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.167 |
Drug-inuced Liver Injury (DILI): | 0.026 | AMES Toxicity: | 0.005 |
Rat Oral Acute Toxicity: | 0.003 | Maximum Recommended Daily Dose: | 0.766 |
Skin Sensitization: | 0.864 | Carcinogencity: | 0.136 |
Eye Corrosion: | 0.942 | Eye Irritation: | 0.984 |
Respiratory Toxicity: | 0.034 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000555 | ![]() |
0.473 | D0V2JK | ![]() |
0.219 | ||
ENC001066 | ![]() |
0.473 | D0O1UZ | ![]() |
0.219 | ||
ENC002652 | ![]() |
0.418 | D04GJN | ![]() |
0.208 | ||
ENC003731 | ![]() |
0.409 | D02CNR | ![]() |
0.202 | ||
ENC003782 | ![]() |
0.409 | D0I2SD | ![]() |
0.196 | ||
ENC003655 | ![]() |
0.409 | D04SFH | ![]() |
0.196 | ||
ENC003799 | ![]() |
0.409 | D07BSQ | ![]() |
0.192 | ||
ENC003698 | ![]() |
0.402 | D0F1UL | ![]() |
0.192 | ||
ENC001981 | ![]() |
0.397 | D02CJX | ![]() |
0.183 | ||
ENC003463 | ![]() |
0.380 | D0WO8W | ![]() |
0.182 |