IngredientID 2598
[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
C24H24O11
Relationship Network
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2598
- Core Entity Id
- 6076
- Source Entity Count
- 1
- Preferred Name
- [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
- Name En
- Pubchem Id
- 10228095
- Smiles Canonical
- CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)O)O)O
- Molecular Formula
- C24H24O11
- Molecular Weight
- 488.4450
- Inchikey
- DUBPGEJGGVZKDD-PFKOEMKTSA-N
- Inchi
- InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-18-8-16-14(7-17(18)31-2)20(27)15(9-33-16)12-3-5-13(26)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)O)O)O
- Cas Id
- 134859-96-4
- Ob Score
- 27.0595
- Mol Logp
- 0.9237
- Num H Donors
- 4
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[3-(4-Hydroxyphenyl)-6-Methoxy-4-Oxochromen-7-Yl]Oxyoxan-2-Yl]Methyl Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[3-(4-Hydroxyphenyl)-6-Methoxy-4-Oxochromen-7-Yl]Oxyoxan-2-Yl]Methyl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
134859-96-4
Role
alias
Source
HERB_v2
Preferred
No
Name
134859-96-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
1PDF3A7UIE
Role
alias
Source
HERB_v2
Preferred
No
Name
1PDF3A7UIE
Role
alias
Source
itcmdb_public
Preferred
No
Name
6''-O-ACETYLGLYCITIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
6''-O-ACETYLGLYCITIN
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetyl glycitin (constituent of soy isoflavones) [DSC]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetyl glycitin (constituent of soy isoflavones) [DSC]
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetylglycitin
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetylglycitin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycitein 6''-O-Acetylglucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycitein 6''-O-Acetylglucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycitein 7-(6-O-acetyl-beta-D-glucopyranoside)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycitein 7-(6-O-acetyl-beta-D-glucopyranoside)
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycitin 6''-O-Acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycitin 6''-O-Acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-1PDF3A7UIE
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-1PDF3A7UIE
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-chromen-7-yl]oxy-oxan-2-yl]methyl ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-keto-6-methoxy-chromen-7-yl]oxy-tetrahydropyran-2-yl]methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-7-chromenyl]oxy]-2-tetrahydropyranyl]methyl ester
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
134859-96-41PDF3A7UIE6''-O-ACETYLGLYCITINAcetyl glycitin (constituent of soy isoflavones) [DSC]AcetylglycitinGlycitein 6''-O-AcetylglucosideGlycitein 7-(6-O-acetyl-beta-D-glucopyranoside)Glycitin 6''-O-AcetateUNII-1PDF3A7UIE[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-chromen-7-yl]oxy-oxan-2-yl]methyl ethanoate[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methyl acetateacetic acid [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-keto-6-methoxy-chromen-7-yl]oxy-tetrahydropyran-2-yl]methyl esteracetic acid [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-7-chromenyl]oxy]-2-tetrahydropyranyl]methyl ester
Cross References
Trusted external identifiers retained for this final record.
Cas
134859-96-4
Herb
HBIN006491
Npass
NPC9430
Tcmsp
MOL011688
Sym Map
SMIT12559
Pub Chem
10228095
Tcmbank
TCMBANKIN034893
Etcm Ingredient
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
Itcmdb Generated
ITX-INGREDIENT-5131AB68391B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-18-8-16-14(7-17(18)31-2)20(27)15(9-33-16)12-3-5-13(26)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1
Mol Wt
488.4450000000002
Cas Id
134859-96-4
Mol Log P
0.9236999999999993
Version
v1,v2
In Ch Ikey
DUBPGEJGGVZKDD-PFKOEMKTSA-N
Ob Score
27.05951427.0595144827.06
Suppress
0
Num Hdonors
4
Drug Likeness
0.365
Num Hacceptors
11
Isomeric Smiles
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)O)O)O
Molecule Weight
488.48
Canonical Smiles
CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)O)O)O
Herb Alias Names
6''-O-ACETYLGLYCITIN134859-96-4AcetylglycitinGlycitin 6''-O-Acetate6-O-AcetylglycitinGlycitein 6''-O-AcetylglucosideUNII-1PDF3A7UIE1PDF3A7UIEGlycitein 7-(6-O-acetyl-beta-D-glucopyranoside)Acetyl glycitin (constituent of soy isoflavones) [DSC]
Molecular Weight
488.130
Molecular Weight
488.44
Molecular Formula
C24H24O11
Molecular Formula
C24H24O11
Molecular Formula
C24H24O11
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.365