ITCMDBv1
IngredientID 5611

4',5,7-trihydroxy-6-methoxyisoflavone7-o-beta-d-xylopyranosyl-(1→6)-beta-d-glucopyrano-side

C27H30O15

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5611
Core Entity Id
9427
Source Entity Count
1
Preferred Name
4',5,7-trihydroxy-6-methoxyisoflavone7-o-beta-d-xylopyranosyl-(1→6)-beta-d-glucopyrano-side
Name En
Pubchem Id
100968221
Smiles Canonical
COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O
Molecular Formula
C27H30O15
Molecular Weight
594.5220
Inchikey
MCYJIRFKDCXYCX-YUPZTAPUSA-N
Inchi
InChI=1S/C27H30O15/c1-37-25-15(6-14-17(21(25)33)18(30)12(7-38-14)10-2-4-11(28)5-3-10)41-27-24(36)22(34)20(32)16(42-27)9-40-26-23(35)19(31)13(29)8-39-26/h2-7,13,16,19-20,22-24,26-29,31-36H,8-9H2,1H3/t13-,16-,19+,20-,22+,23-,24-,26+,27-/m1/s1
Isomeric Smiles
COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-1.4782
Num H Donors
8
Num H Acceptors
15
Num Rotatable Bonds
7
Drug Likeness
0.1560
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
4',5,7-trihydroxy-6-methoxyisoflavone7-o-beta-d-xylopyranosyl-(1→6)-beta-d-glucopyrano-side
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4',5,7-trihydroxy-6-methoxyisoflavone7-o-beta-d-xylopyranosyl-(1→6)-beta-d-glucopyrano-side
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
231288-19-0
Role
alias
Source
HERB_v2
Preferred
No
Name
231288-19-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS030530344
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS030530344
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-58378
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-58378
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N4172
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N4172
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL21693348
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL21693348
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tectorigenin 7-?O-?Xylosyl Glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tectorigenin 7-O-xylosylglucoside
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

231288-19-05-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-oneAKOS030530344DA-58378HY-N4172SCHEMBL21693348Tectorigenin 7-?O-?Xylosyl GlucosideTectorigenin 7-O-xylosylglucoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009987
Npass
NPC208554
Tcmid
21765
Sym Map
SMIT18020
Pub Chem
100968221

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C27H30O15/c1-37-25-15(6-14-17(21(25)33)18(30)12(7-38-14)10-2-4-11(28)5-3-10)41-27-24(36)22(34)20(32)16(42-27)9-40-26-23(35)19(31)13(29)8-39-26/h2-7,13,16,19-20,22-24,26-29,31-36H,8-9H2,1H3/t13-,16-,19+,20-,22+,23-,24-,26+,27-/m1/s1
Mol Wt
594.5220000000005
Mol Log P
-1.4782
In Ch Ikey
MCYJIRFKDCXYCX-YUPZTAPUSA-N
Num Hdonors
8
Drug Likeness
0.156
Num Hacceptors
15
Isomeric Smiles
COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O
Canonical Smiles
COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O
Herb Alias Names
Tectorigenin 7-O-xylosylglucoside231288-19-0Tectorigenin 7-?O-?Xylosyl GlucosideSCHEMBL216933485-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-oneHY-N4172AKOS030530344DA-58378
Molecular Formula
C27H30O15
Num Rotatable Bonds
7