Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 43924
- Core Entity Id
- 86935
- Source Entity Count
- 1
- Preferred Name
- 6-Hydroxykaempferol 3,6-diglucoside
- Name En
- Pubchem Id
- 162803022
- Smiles Canonical
- O=c1c(OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)c(OC[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
- Molecular Formula
- C27H30O17
- Molecular Weight
- 627.0000
- Inchikey
- SIBHFCKOKFKSMV-LXZVDGQKSA-N
- Inchi
- InChI=1S/C27H30O17/c28-9-3-1-8(2-4-9)23-25(41-7-13-16(31)20(35)22(37)27(39)44-13)18(33)14-11(42-23)5-10(29)24(17(14)32)40-6-12-15(30)19(34)21(36)26(38)43-12/h1-5,12-13,15-16,19-22,26-32,34-39H,6-7H2/t12-,13+,15-,16+,19+,20-,21-,22+,26-,27+/m0/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
- 374.0000
- Alogp
- -2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Hydroxykaempferol 3,6-diglucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-Hydroxykaempferol 3,6-diglucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN013219
Etcm Ingredient
6-Hydroxykaempferol 3,6-diglucoside
Itcmdb Generated
ITX-INGREDIENT-CBE97DB34010ITX-INGREDIENT-E96F57D49263
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-2
Smiles
c1(O[H])c([H])c(OC(c2c([H])c([H])c(O[H])c([H])c2[H])=C(OC([H])([H])[C@@]([H])(O[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C4=O)c4c(O[H])c1OC([H])([H])[C@]([H])(O[C@]5([H])O[H])[C@]
([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H]
37 Flag
37
C Count
27
N Count
0
O Count
17
P Count
0
S Count
0
Tcm Name
枳壳
Mol2 Path
/TCM_database/5.理气药(22-22)/枳壳/structure/6-Hydroxykaempferol 3,6-diglucoside.mol2
Tcm Name En
ZHI KE
Level1 Name
5.理气药(22-22)
Num H Donors
11
Level1 Name En
qi-regulating medicinal
Num H Acceptors
17
Molecular Weight
626.150
Molecular Volume
374
Molecular Weight
627
Molecular Formula
C27H30O17
Molecular Formula
C27H30O17
Num Rotatable Bonds
7
Molecular Polar Surface Area
286
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.124