Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31286
- Core Entity Id
- 37961
- Source Entity Count
- 1
- Preferred Name
- Quercetin-3-digalactoside
- Name En
- Pubchem Id
- 5491920
- Smiles Canonical
- C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OCC(C(=C(C(COCC(C(=C(C(CO)O)O)O)O)O)O)O)O)O)O
- Molecular Formula
- C27H30O17
- Molecular Weight
- 626.5200
- Inchikey
- QIAVRJHHAWLZNB-RLPYSRNMSA-N
- Inchi
- InChI=1S/C27H30O17/c28-6-15(33)21(37)22(38)16(34)7-42-8-17(35)23(39)24(40)18(36)9-43-27-25(41)20-14(32)4-11(29)5-19(20)44-26(27)10-1-2-12(30)13(31)3-10/h1-5,15-18,28-40H,6-9H2/b22-21+,24-23+
- Isomeric Smiles
- C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OCC(/C(=C(/C(COCC(/C(=C(/C(CO)O)\O)/O)O)O)\O)/O)O)O)O
- Cas Id
- 72746-38-4
- Ob Score
- 3.3740
- Mol Logp
- -0.2311
- Num H Donors
- 13
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Quercetin-3-Digalactoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Quercetin-3-digalactoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quercetin-3-digalactoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
quercetin-3-digalactoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(E)-2,3,4,5-tetrahydroxy-6-[(E)-2,3,4,5,6-pentahydroxyhex-3-enoxy]hex-3-enoxy]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(E)-2,3,4,5-tetrahydroxy-6-[(E)-2,3,4,5,6-pentahydroxyhex-3-enoxy]hex-3-enoxy]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
72746-38-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
72746-38-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Heliosin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heliosin
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 3-digalactoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3-digalactoside
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(E)-2,3,4,5-tetrahydroxy-6-[(E)-2,3,4,5,6-pentahydroxyhex-3-enoxy]hex-3-enoxy]chromen-4-one72746-38-4HeliosinQuercetin 3-digalactoside
Cross References
Trusted external identifiers retained for this final record.
Cas
72746-38-4
Herb
HBIN041528HBIN028961
Npass
NPC147661
Tcmid
9314
Tcmsp
MOL013421
Sym Map
SMIT14071
Tcm Id
38102274122742
Pub Chem
5491920
Tcmbank
TCMBANKIN058136
Etcm Ingredient
quercetin-3-digalactoside
Itcmdb Generated
ITX-INGREDIENT-FAED25F21F7E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H30O17/c28-6-15(33)21(37)22(38)16(34)7-42-8-17(35)23(39)24(40)18(36)9-43-27-25(41)20-14(32)4-11(29)5-19(20)44-26(27)10-1-2-12(30)13(31)3-10/h1-5,15-18,28-40H,6-9H2/b22-21+,24-23+
Mol Wt
626.5200000000008
Cas Id
72746-38-4
Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OCC(C(=C(C(COCC(C(=C(C(CO)O)O)O)O)O)O)O)O)O)O
Mol Log P
-0.2310999999999997
Version
v1,v2
In Ch Ikey
QIAVRJHHAWLZNB-RLPYSRNMSA-N
Ob Score
3.3739683173.374
Suppress
0
Num Hdonors
13
Drug Likeness
0.086
Num Hacceptors
17
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OCC(/C(=C(/C(COCC(/C(=C(/C(CO)O)\O)/O)O)O)\O)/O)O)O)O
Molecule Weight
626.57
Canonical Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OCC(C(=C(C(COCC(C(=C(C(CO)O)O)O)O)O)O)O)O)O)O
Herb Alias Names
HeliosinQuercetin 3-digalactoside72746-38-42-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(E)-2,3,4,5-tetrahydroxy-6-[(E)-2,3,4,5,6-pentahydroxyhex-3-enoxy]hex-3-enoxy]chromen-4-one
Molecular Weight
626.150
Molecular Weight
626.5 g/mol
Molecular Formula
C27H30O17
Molecular Formula
C27H30O17
Molecular Formula
C27H30O17
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.025
Quantitative Estimate Of Drug Likeness（Qed）
0.075