IngredientID 31365
Quercetin-3-o-beta-d-galactopyranosyl-7-o-beta-d-glucopyranoside
C28H32O17
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31365
- Core Entity Id
- 38049
- Source Entity Count
- 1
- Preferred Name
- Quercetin-3-o-beta-d-galactopyranosyl-7-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 162834362
- Smiles Canonical
- C[C@]1(CO)O[C@@H](Oc2cc(O)c3c(=O)c(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
- Molecular Formula
- C28H32O17
- Molecular Weight
- 641.0000
- Inchikey
- YATFJDNSEFRHPR-VUNFPMBTSA-N
- Inchi
- InChI=1S/C28H32O17/c1-28(8-30)25(40)20(37)22(39)27(45-28)41-10-5-13(33)16-14(6-10)42-23(9-2-3-11(31)12(32)4-9)24(18(16)35)44-26-21(38)19(36)17(34)15(7-29)43-26/h2-6,15,17,19-22,25-27,29-34,36-40H,7-8H2,1H3/t15-,17+,19+,20-,21-,22-,25+,26-,27-,28-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -2.0000
- Num H Donors
- 11
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 286.0000
- Molecular Volume
- 386.0000
- Alogp
- -2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Quercetin-3-o-beta-d-galactopyranosyl-7-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quercetin-3-o-beta-d-galactopyranosyl-7-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
quercetin-3-O-beta-D-galactopyranosyl-7-O-beta-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
quercetin-3-o-beta-d-galactopyranosyl-7-o-beta-d-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Houttuynia cordata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
鱼腥草Houttuynia cordata2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041621
Tcmid
35942
Tcmbank
TCMBANKIN028376
Etcm Ingredient
quercetin-3-o-beta-d-galactopyranosyl-7-o-beta-d-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-25EE4FB50ABEITX-INGREDIENT-2DD4A61FADC5
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-2
Smiles
c1(O[C@]([H])(O[C@@]2(C([H])([H])O[H])C([H])([H])[H])[C@@](O[H])([H])[C@](O[H])([H])[C@@]2(O[H])[H])c([H])c(OC(c3c([H])c([H])c(O[H])c(O[H])c3[H])=C(O[C@@]([H])(O[C@@]4(C([H])([H])O[H])[H])[C@@](O[H])(
[H])[C@](O[H])([H])[C@@]4([H])O[H])C5=O)c5c(O[H])c1[H]
37 Flag
37
C Count
28
N Count
0
O Count
17
P Count
0
S Count
0
Tcm Name
鱼腥草
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/quercetin-3-O-beta-D-galactopyranosyl-7-O-beta-D-glucopyranoside.mol2
Tcm Name En
Houttuynia cordata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
11
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Num H Acceptors
17
Molecular Weight
640.160
Molecular Volume
386
Molecular Weight
641
Molecular Formula
C28H32O17
Molecular Formula
C28H32O17
Num Rotatable Bonds
7
Molecular Polar Surface Area
286
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.117