Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23593
- Core Entity Id
- 29410
- Source Entity Count
- 1
- Preferred Name
- Kaempferol-3-rhamnosyl glucoside-7-glucoside
- Name En
- Pubchem Id
- 11968668
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC=C(C=C6)O)CO)O)O)O
- Molecular Formula
- C33H40O20
- Molecular Weight
- 756.6630
- Inchikey
- AHMOLGSACSTQBR-LSKOLYRESA-N
- Inchi
- InChI=1S/C33H40O20/c1-10-19(38)22(41)25(44)31(47-10)52-29-17(9-35)51-33(27(46)24(29)43)53-30-21(40)18-14(37)6-13(48-32-26(45)23(42)20(39)16(8-34)50-32)7-15(18)49-28(30)11-2-4-12(36)5-3-11/h2-7,10,16-17,19-20,22-27,29,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,22+,23-,24+,25+,26+,27+,29+,31-,32+,33-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=C(C=C6)O)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.9196
- Num H Donors
- 12
- Num H Acceptors
- 20
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.0990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kaempferol-3-Rhamnosyl Glucoside-7-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kaempferol-3-rhamnosyl glucoside-7-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kaempferol-3-rhamnosyl glucoside-7-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kaempferol-3-rhamnosyl glucoside-7-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
kaempferol-3-rhamnosyl glucoside-7-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031934
Npass
NPC83538
Tcmid
12083
Sym Map
SMIT16154
Pub Chem
11968668
Tcmbank
TCMBANKIN012544
Etcm Ingredient
Kaempferol-3-rhamnosyl glucoside-7-glucoside
Itcmdb Generated
ITX-INGREDIENT-D85CD3D06FF6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C33H40O20/c1-10-19(38)22(41)25(44)31(47-10)52-29-17(9-35)51-33(27(46)24(29)43)53-30-21(40)18-14(37)6-13(48-32-26(45)23(42)20(39)16(8-34)50-32)7-15(18)49-28(30)11-2-4-12(36)5-3-11/h2-7,10,16-17,19-20,22-27,29,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,22+,23-,24+,25+,26+,27+,29+,31-,32+,33-/m0/s1
Mol Wt
756.6630000000007
Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC=C(C=C6)O)CO)O)O)O
Mol Log P
-3.919599999999994
Version
v1,v2
In Ch Ikey
AHMOLGSACSTQBR-LSKOLYRESA-N
Suppress
0
Num Hdonors
12
Drug Likeness
0.099
Num Hacceptors
20
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=C(C=C6)O)CO)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC=C(C=C6)O)CO)O)O)O
Molecular Weight
756.210
Molecule Formula
C33H40O20
Molecular Formula
C33H40O20
Molecular Formula
C33H40O20
Molecular Formula
C33H40O20
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.099