IUPAC name
2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione
SMILES
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O
Compound class
Vitamins; Antifibrinolytic Agents; Vitamin K; Blood and Blood Forming Organs; Antihemorrhagics;
Therapeutic area
For the treatment of haemorrhagic conditions in infants, antidote for coumarin anticoagulants in hypoprothrombinaemia.
Common name
Phylloquinone
IUPAC name
2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione
SMILES
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O
INCHI
InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
FORMULA
C31H46O2
Common name
Phylloquinone
IUPAC name
2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione
Molecular weight
450.696
clogP
9.976
clogS
-9.129
HBond Acceptor
2
HBond Donor
0
Total Polar Surface Area
34.14
Number of Rings
2
Rotatable Bond
14
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00012 | isobutane |
|
C(C)(C)C | 0.0611 |
| FDBF00115 | 2-methylbutane |
|
C(C)(C)CC | 0.0103 |
| FDBF00125 | 3-methylpentane |
|
CCC(C)CC | 0.0024 |
| FDBF00127 | (3R)-3-methylhexane |
|
C(C)CC(C)CC | 0.0007 |
| FDBF00145 | 2-methylnaphthalene-1,4-dione |
|
O=C1c2c(cccc2)C(=O)C=C1C | 0.0007 |
| FDBF01486 | 2-methylbut-2-ene |
|
C(=C(C)C)C | 0.0034 |
| FDBF01602 | (E)-3-methylpent-2-ene |
|
CC=C(C)CC | 0.0014 |
| FDBF02281 | 2-methylpent-1-ene |
|
CCCC(=C)C | 0.0003 |
| FDBF02282 | (E)-3-methylhex-2-ene |
|
CCCC(=CC)C | 0.0003 |
