Relationship Network
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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31385
- Core Entity Id
- 38072
- Source Entity Count
- 1
- Preferred Name
- Quercetin-3-o-malonyl-beta-d-glucoside
- Name En
- Pubchem Id
- 5320846
- Smiles Canonical
- C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC(=O)CC(=O)OC4C(C(C(C(O4)CO)O)O)O)O)O
- Molecular Formula
- C24H22O15
- Molecular Weight
- 550.4250
- Inchikey
- GFEDXTCTEYKKLQ-UJKBSQBPSA-N
- Inchi
- InChI=1S/C24H22O15/c25-7-14-18(32)20(34)21(35)24(37-14)39-16(31)6-15(30)38-23-19(33)17-12(29)4-9(26)5-13(17)36-22(23)8-1-2-10(27)11(28)3-8/h1-5,14,18,20-21,24-29,32,34-35H,6-7H2/t14-,18-,20+,21-,24+/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC(=O)CC(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.0790
- Num H Donors
- 8
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1030
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Quercetin-3-O-Malonyl-Beta-D-Glucoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Quercetin-3-O-Malonyl-Beta-D-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Quercetin-3-O-malonyl-beta-D-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Quercetin-3-o-malonyl-beta-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quercetin-3-o-malonyl-beta-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
quercetin-3-o-malonyl-beta-d-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-O-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 1-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate
Role
alias
Source
TCMBank
Preferred
No
Name
3-O-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 1-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSZXO
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSZXO
Role
alias
Source
TCMBank
Preferred
No
Name
quercetin-3-o-malonyl-β-d-glucoside
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-O-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 1-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioateAC1NSZXOquercetin-3-o-malonyl-β-d-glucoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041655
Npass
NPC110248
Tcmid
1835931884
Sym Map
SMIT19458
Pub Chem
5320846
Tcmbank
TCMBANKIN037717
Etcm Ingredient
Quercetin-3-O-malonyl-beta-D-glucoside
Itcmdb Generated
ITX-INGREDIENT-B8FEE56ECA8E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C24H22O15/c25-7-14-18(32)20(34)21(35)24(37-14)39-16(31)6-15(30)38-23-19(33)17-12(29)4-9(26)5-13(17)36-22(23)8-1-2-10(27)11(28)3-8/h1-5,14,18,20-21,24-29,32,34-35H,6-7H2/t14-,18-,20+,21-,24+/m1/s1
Mol Wt
550.4250000000004
Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC(=O)CC(=O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Mol Log P
-1.079000000000001
Version
v1,v2
In Ch Ikey
GFEDXTCTEYKKLQ-UJKBSQBPSA-N
Suppress
0
Mol2 Path
/TCM_database/2003_3d_all/7210.mol2
Reference
6
Num Hdonors
8
Drug Likeness
0.103
Num Hacceptors
15
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC(=O)CC(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC(=O)CC(=O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Molecular Weight
550.100
Molecular Formula
C24H22O15
Molecular Formula
C24H22O15
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.008
Quantitative Estimate Of Drug Likeness（Qed）
0.103