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
- 42649
- Core Entity Id
- 85660
- Source Entity Count
- 1
- Preferred Name
- 6-Hydroxykaempferol 3-rutinoside-6-glucoside
- Name En
- Pubchem Id
- 162947364
- Smiles Canonical
- C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1Oc1c(-c2ccc(O)cc2)oc2cc(O)c(OC[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2c1=O
- Molecular Formula
- C33H40O21
- Molecular Weight
- 773.0000
- Inchikey
- MUOLMQHJUXXNHU-GXQLXOFZSA-N
- Inchi
- InChI=1S/C33H40O21/c1-9-27(23(42)26(45)33(50-9)49-8-15-18(37)22(41)25(44)32(47)53-15)54-30-20(39)16-13(51-28(30)10-2-4-11(34)5-3-10)6-12(35)29(19(16)38)48-7-14-17(36)21(40)24(43)31(46)52-14/h2-6,9,14-15,17-18,21-27,31-38,40-47H,7-8H2,1H3/t9-,14-,15+,17-,18+,21+,22-,23-,24-,25-,26-,27-,31-,32+,33+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -3.0000
- Num H Donors
- 13
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 345.0000
- Molecular Volume
- 461.0000
- Alogp
- -3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Hydroxykaempferol 3-rutinoside-6-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-Hydroxykaempferol 3-rutinoside-6-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN008728
Etcm Ingredient
6-Hydroxykaempferol 3-rutinoside-6-glucoside
Itcmdb Generated
ITX-INGREDIENT-50514149730EITX-INGREDIENT-F7A025FED34E
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-3
Smiles
c1(O[H])c([H])c(OC(c2c([H])c([H])c(O[H])c([H])c2[H])=C(O[C@@]3([H])[C@]([H])(C([H])([H])[H])O[C@]([H])([C@@]([H])(O[H])[C@]3([H])O[H])OC([H])([H])[C@@]4([H])O[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])
(O[H])[C@]4([H])O[H])C5=O)c5c(O[H])c1OC([H])([H])[C@]([H])(O[C@]6([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]6([H])O[H]
37 Flag
37
C Count
33
N Count
0
O Count
21
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-rutinoside-6-glucoside.mol2
Tcm Name En
ZHI KE
Level1 Name
5.理气药(22-22)
Num H Donors
13
Level1 Name En
qi-regulating medicinal
Num H Acceptors
21
Molecular Weight
772.210
Molecular Volume
461
Molecular Weight
773
Molecular Formula
C33H40O21
Molecular Formula
C33H40O21
Num Rotatable Bonds
9
Molecular Polar Surface Area
345
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.098