IngredientID 47110
kaempferol-3-O-R-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranoside
C27H30O15
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
- 47110
- Core Entity Id
- 90121
- Source Entity Count
- 1
- Preferred Name
- kaempferol-3-O-R-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranoside
- Name En
- Pubchem Id
- 162998424
- Smiles Canonical
- C[C@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Molecular Formula
- C27H30O15
- Molecular Weight
- 595.0000
- Inchikey
- ZCSDEGFPWXFQLB-QCWFUUKSSA-N
- Inchi
- InChI=1S/C27H30O15/c1-9-23(41-27-21(36)19(34)17(32)15(8-28)40-27)20(35)22(37)26(38-9)42-25-18(33)16-13(31)6-12(30)7-14(16)39-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17,19-23,26-32,34-37H,8H2,1H3/t9-,15-,17-,19+,20-,21-,22-,23-,26-,27-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.0000
- Num H Donors
- 9
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 245.0000
- Molecular Volume
- 356.0000
- Alogp
- -1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
kaempferol-3-O-R-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
kaempferol-3-O-R-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN024139
Etcm Ingredient
kaempferol-3-O-R-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-1CEA11885B6AITX-INGREDIENT-CF057A954801
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-1
Smiles
O([H])c1c([H])c(OC(c2c([H])c([H])c(O[H])c([H])c2[H])=C(O[C@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)[C@@](
[H])(C([H])([H])[H])O3)C5=O)c5c(O[H])c1[H]
37 Flag
37
C Count
27
N Count
0
O Count
15
P Count
0
S Count
0
Tcm Name
莱服子 Raphanus sativus
Mol2 Path
/TCM_database/6.消食药(8-8)/莱服子 Raphanus sativus/3D/kaempferol-3-O-R-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranoside.mol2
Tcm Name En
Raphanus sativus
Level1 Name
6.消食药(8-8)
Num H Donors
9
Level1 Name En
digestant medicinal
Num H Acceptors
15
Molecular Weight
594.160
Molecular Volume
356
Molecular Weight
595
Molecular Formula
C27H30O15
Molecular Formula
C27H30O15
Num Rotatable Bonds
6
Molecular Polar Surface Area
245
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.159