Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31249
- Core Entity Id
- 37920
- Source Entity Count
- 1
- Preferred Name
- Quercetagetin-3-galactoside
- Name En
- Pubchem Id
- 5320824
- Smiles Canonical
- C1=CC(=C(C=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
- Molecular Formula
- C21H20O13
- Molecular Weight
- 480.3780
- Inchikey
- YUANNBKEZDNSIV-XJVIRFDPSA-N
- Inchi
- InChI=1S/C21H20O13/c22-5-11-14(27)17(30)18(31)21(33-11)34-20-16(29)12-10(4-9(25)13(26)15(12)28)32-19(20)6-1-2-7(23)8(24)3-6/h1-4,11,14,17-18,21-28,30-31H,5H2/t11-,14+,17+,18-,21+/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)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
- -0.8333
- Num H Donors
- 9
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Quercetagetin-3-galactoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quercetagetin-3-galactoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Quercetagetin-3-galactoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
quercetagetin-3-galactoside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041486
Tcmid
18294
Pub Chem
5320824
Tcmbank
TCMBANKIN021842
Etcm Ingredient
Quercetagetin-3-galactoside
Itcmdb Generated
ITX-INGREDIENT-87D62BC04EE7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H20O13/c22-5-11-14(27)17(30)18(31)21(33-11)34-20-16(29)12-10(4-9(25)13(26)15(12)28)32-19(20)6-1-2-7(23)8(24)3-6/h1-4,11,14,17-18,21-28,30-31H,5H2/t11-,14+,17+,18-,21+/m1/s1
Mol Wt
480.3780000000001
Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Mol Log P
-0.8332999999999993
In Ch Ikey
YUANNBKEZDNSIV-XJVIRFDPSA-N
Num Hdonors
9
Drug Likeness
0.208
Num Hacceptors
13
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)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(O2)C=C(C(=C3O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Molecular Weight
480.090
Molecular Formula
C21H20O13
Molecular Formula
C21H20O13
Molecular Formula
C21H20O13
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.208