Ilicicolin B
C₂₃H₃₂O₃·356.500 g/mol·CID 10405997
IUPAC: 2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
Also known as: 22581-07-3, 7A7A8AHW1U, LL-Z 1272beta, 2,4-Dihydroxy-6-methyl-3-((2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl)benzaldehyde, 2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
356.500g/mol
Exact Mass
356.235145Da
Monoisotopic Mass
356.235145Da
XLogP
7.2
Polar Surface Area
57.5Ų
Complexity
526
Formal Charge
0
H-Bond Donors
2
H-Bond Acceptors
3
Rotatable Bonds
9
Heavy Atoms
26
Stereo Centers
0
Bond Stereo
2
Drug-Likeness (Lipinski's Rule of Five)
✓ 356.5 g/mol
MW ≤ 500
✗ 7.2
LogP ≤ 5
✓ 2
H-bond donors ≤ 5
✓ 3
H-bond acceptors ≤ 10
1 violation — may still have acceptable bioavailability
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C23H32O3/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-22(25)14-19(5)21(15-24)23(20)26/h8,10,12,14-15,25-26H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+
Isomers8 compounds with formula C₂₃H₃₂O₃
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 13791 · 356.5 g/mol
[(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 92855 · 356.5 g/mol
[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
CID 198013 · 356.5 g/mol
4,5-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
CID 131752742 · 356.5 g/mol
[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
CID 14589394 · 356.5 g/mol
3-butyl-7-(1-butylcyclohexyl)-5-hydroxychromen-2-one
CID 155773719 · 356.5 g/mol
4,6-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
CID 5317379 · 356.5 g/mol
[3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxyphenyl] acetate
CID 11268298 · 356.5 g/mol