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 |
|---|---|---|---|---|
| FDBF00022 | prop-1-ene |
|
CC=C | 0.0299 |
| FDBF00067 | butane |
|
CCCC | 0.0680 |
| FDBF00075 | (Z)-but-2-ene |
|
CC=CC | 0.0069 |
| FDBF00081 | pentane |
|
CCCCC | 0.0316 |
| FDBF00124 | 2-methylpentane |
|
C(C)CC(C)C | 0.0052 |
| FDBF00128 | (3S)-3-methylhexane |
|
CCC(C)CCC | 0.0007 |
| FDBF01488 | 2-methylprop-1-ene |
|
C=C(C)C | 0.0131 |
| FDBF01601 | 2-methylbut-1-ene |
|
C=C(C)CC | 0.0017 |
