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
- 31271
- Core Entity Id
- 37945
- Source Entity Count
- 1
- Preferred Name
- Quercetin-3,5-diglucoside
- Name En
- Pubchem Id
- 11968879
- Smiles Canonical
- c1(O[H])c([H])c(OC(c2c([H])c(O[H])c(O[H])c([H])c2[H])=C(O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])C([H])([H])O[H])O3)C4=O)c4c(O[C@]5([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]( [H])(O[H])[C@@]([H])(C([H])([H])O[H])O5)c1[H]
- Molecular Formula
- C27H30O17
- Molecular Weight
- 626.5200
- Inchikey
- YOXWSUCVDVXAMX-GJLHAOEKSA-N
- Inchi
- InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-13-5-9(30)4-12-16(13)19(35)25(24(40-12)8-1-2-10(31)11(32)3-8)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17+,18+,20+,21+,22-,23-,26-,27-/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.0658
- Num H Donors
- 11
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Quercetin-3,5-diglucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quercetin-3,5-diglucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Quercetin-3,5-diglucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quercetin-3,5-diglucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
柠檬皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NING MENG PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lemon Pericarp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
柠檬皮NING MENG PILemon Pericarp
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041511
Npass
NPC174477
Tcmid
18329
Pub Chem
11968879
Tcmbank
TCMBANKIN052423
Etcm Ingredient
Quercetin-3,5-diglucoside
Itcmdb Generated
ITX-INGREDIENT-1B088385A867ITX-INGREDIENT-E4FD2B5C74F5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-13-5-9(30)4-12-16(13)19(35)25(24(40-12)8-1-2-10(31)11(32)3-8)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17+,18+,20+,21+,22-,23-,26-,27-/m1/s1
Mol Wt
626.5200000000004
Smiles
c1(O[H])c([H])c(OC(c2c([H])c(O[H])c(O[H])c([H])c2[H])=C(O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])C([H])([H])O[H])O3)C4=O)c4c(O[C@]5([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@](
[H])(O[H])[C@@]([H])(C([H])([H])O[H])O5)c1[H]
Mol Log P
-3.065799999999999
In Ch Ikey
YOXWSUCVDVXAMX-GJLHAOEKSA-N
Tcm Name
柠檬皮
Tcm Name2
NING MENG PI
Mol2 Path
/TCM_database/2003_3d_all/7202.mol2
Reference
6, 660
Num Hdonors
11
Tcm Name En
Lemon Pericarp
Drug Likeness
0.116
Num Hacceptors
17
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
Molecular Weight
626.150
Molecular Formula
C27H30O17
Molecular Formula
C27H30O17
Molecular Formula
C27H30O17
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.116