1.0
2019-08-26 17:01:14 UTC
2019-11-26 03:24:12 UTC
FDB093516
buddlenol D
C38H58O4
578.878
578.433510348
1-(4-hydroxy-3,5-dimethoxyphenyl)-2-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol
1-(4-hydroxy-3,5-dimethoxyphenyl)-2-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol
COC1=CC(\C=C\C(=O)O[C@H]2CCC3(C)C(CCC4C5CCC(C(C)CCC(C)C(C)C)[C@@]5(C)CCC34)C2)=CC=C1O
InChI=1S/C38H58O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-11,16-17,22,24-26,28-33,39H,8-9,12-15,18-21,23H2,1-7H3/b17-11+/t25?,26?,28?,29-,30?,31?,32?,33?,37?,38+/m0/s1
NLHPCZDTMWKEFC-IDAQAZDRSA-N
belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.
Furanoid lignans
Organic compounds
Lignans, neolignans and related compounds
Furanoid lignans
Aromatic heteropolycyclic compounds
Alkyl aryl ethers
Anisoles
Aromatic alcohols
Dialkyl ethers
Dimethoxybenzenes
Furofuran lignans
Furofurans
Hydrocarbon derivatives
Methoxyphenols
Oxacyclic compounds
Oxolanes
Phenoxy compounds
Primary alcohols
Secondary alcohols
Alcohol
Alkyl aryl ether
Anisole
Aromatic alcohol
Aromatic heteropolycyclic compound
Benzenoid
Dialkyl ether
Dimethoxybenzene
Ether
Furanoid lignan
Furofuran
Furofuran lignan skeleton
Hydrocarbon derivative
M-dimethoxybenzene
Methoxybenzene
Methoxyphenol
Monocyclic benzene moiety
Organic oxygen compound
Organoheterocyclic compound
Organooxygen compound
Oxacycle
Oxolane
Phenol
Phenol ether
Phenoxy compound
Primary alcohol
Secondary alcohol
lignan
logp
2.37
logs
-4.23
solubility
3.83e-02 g/l
logp
1.95
pka_strongest_acidic
9
pka_strongest_basic
-3
iupac
1-(4-hydroxy-3,5-dimethoxyphenyl)-2-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol
average_mass
578.878
mono_mass
578.433510348
smiles
COC1=CC(\C=C\C(=O)O[C@H]2CCC3(C)C(CCC4C5CCC(C(C)CCC(C)C(C)C)[C@@]5(C)CCC34)C2)=CC=C1O
formula
C38H58O4
inchi
InChI=1S/C38H58O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-11,16-17,22,24-26,28-33,39H,8-9,12-15,18-21,23H2,1-7H3/b17-11+/t25?,26?,28?,29-,30?,31?,32?,33?,37?,38+/m0/s1
inchikey
NLHPCZDTMWKEFC-IDAQAZDRSA-N
polar_surface_area
163.99
refractivity
163.95
polarizability
66.87
rotatable_bond_count
13
acceptor_count
13
donor_count
4
physiological_charge
0
formal_charge
0
Specdb::MsMs
3609217
Specdb::MsMs
3609218
Specdb::MsMs
3609219
Specdb::MsMs
3610408
Specdb::MsMs
3610409
Specdb::MsMs
3610410
Amaranth
Type 1
specific
Amaranthus
3564
Annual wild rice
Type 1
specific
Zizania aquatica
75727
Barley
Type 1
specific
Hordeum vulgare
4513
Breakfast cereal
Type 2
specific
Bulgur
Type 2
specific
Cereals and cereal products
Unknown
generic
Common buckwheat
Type 1
specific
Fagopyrum esculentum
3617
Common wheat
Type 1
specific
Triticum aestivum
4565
Corn
Type 1
specific
Zea mays
4577
Flour
Type 2
specific
Hard wheat
Type 1
specific
Triticum durum
4567
Millet
Type 1
specific
Panicum miliaceum
4540
Oat
Type 1
specific
Avena sativa
4498
Oriental wheat
Type 1
specific
Triticum turanicum
376534
Quinoa
Type 1
specific
Chenopodium quinoa
63459
Red rice
Type 1
specific
Oryza rufipogon
4529
Rice
Type 1
specific
Oryza sativa
4530
Rye
Type 1
specific
Secale cereale
4550
Sorghum
Type 1
specific
Sorghum bicolor
4558
Soy bean
Type 1
specific
Glycine max
3847
Spelt
Type 1
specific
Triticum spelta
58933
Tartary buckwheat
Type 1
specific
Fagopyrum tataricum
62330
Teff
Type 1
specific
Eragrostis tef
110835
Triticale
Type 1
specific
X Triticosecale rimpaui
Wheat
Type 1
specific
Triticum
4564
Wild rice
Type 1
specific
Zizania
15949