IngredientID 31317
Quercetin-3-o-(2''-o-rhamnopyranosyl)-beta-glucuronopyranoside
C27H28O17
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31317
- Core Entity Id
- 37995
- Source Entity Count
- 1
- Preferred Name
- Quercetin-3-o-(2''-o-rhamnopyranosyl)-beta-glucuronopyranoside
- Name En
- Pubchem Id
- 44258136
- Smiles Canonical
- C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O
- Molecular Formula
- C27H28O17
- Molecular Weight
- 624.5040
- Inchikey
- XSWBHFPDOTXBBV-ZXJFBCABSA-N
- Inchi
- InChI=1S/C27H28O17/c28-7-16-18(32)19(33)22(36)26(43-16)40-9-4-11(30)17-12(31)6-13(41-15(17)5-9)8-1-2-10(29)14(3-8)42-27-23(37)20(34)21(35)24(44-27)25(38)39/h1-6,16,18-24,26-30,32-37H,7H2,(H,38,39)/t16?,18-,19+,20+,21+,22?,23?,24?,26-,27-/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O[C@H]5C([C@H]([C@@H](C(O5)C(=O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.6791
- Num H Donors
- 10
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Quercetin-3-o-(2''-o-rhamnopyranosyl)-beta-glucuronopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quercetin-3-o-(2''-o-rhamnopyranosyl)-beta-glucuronopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
LMPK12110712
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12110712
Role
alias
Source
HERB_v2
Preferred
No
Name
Luteolin 7-glucoside-3'-glucuronide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Luteolin 7-glucoside-3'-glucuronide
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
LMPK12110712Luteolin 7-glucoside-3'-glucuronide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041564
Tcmid
18315
Pub Chem
44258136
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H28O17/c28-7-16-18(32)19(33)22(36)26(43-16)40-9-4-11(30)17-12(31)6-13(41-15(17)5-9)8-1-2-10(29)14(3-8)42-27-23(37)20(34)21(35)24(44-27)25(38)39/h1-6,16,18-24,26-30,32-37H,7H2,(H,38,39)/t16?,18-,19+,20+,21+,22?,23?,24?,26-,27-/m1/s1
Mol Wt
624.5040000000005
Mol Log P
-2.679099999999996
In Ch Ikey
XSWBHFPDOTXBBV-ZXJFBCABSA-N
Num Hdonors
10
Drug Likeness
0.128
Num Hacceptors
16
Isomeric Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O[C@H]5C([C@H]([C@@H](C(O5)C(=O)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O
Herb Alias Names
Luteolin 7-glucoside-3'-glucuronideLMPK12110712Luteolin 7-glucoside 3'-glucuronide
Molecular Formula
C27H28O17
Num Rotatable Bonds
7