ITCMDBv1
IngredientID 23463

Kaempferol-3-(2''-o-e-sinapoylsophoroside)-7-o-beta-glucopyranoside

C44H50O25

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23463
Core Entity Id
29263
Source Entity Count
1
Preferred Name
Kaempferol-3-(2''-o-e-sinapoylsophoroside)-7-o-beta-glucopyranoside
Name En
Pubchem Id
44258891
Smiles Canonical
COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=C(OC5=CC(=CC(=C5C4=O)O)OC6C(C(C(C(O6)CO)O)O)O)C7=CC=C(C=C7)O)CO)O)O)CO)O)O
Molecular Formula
C44H50O25
Molecular Weight
978.8590
Inchikey
YXXQWPJFPHUNRF-KTIKBMQUSA-N
Inchi
InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)25(14-46)65-43(40)69-41-36(58)32(54)26(15-47)66-44(41)68-39-33(55)28-20(49)11-19(62-42-37(59)34(56)30(52)24(13-45)64-42)12-21(28)63-38(39)17-4-6-18(48)7-5-17/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+/t24-,25?,26?,30+,31+,32+,34?,35?,36-,37?,40?,41?,42+,43-,44-/m0/s1
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2[C@@H](OC([C@H](C2O)O)CO)OC3[C@H]([C@@H](C(O[C@H]3OC4=C(OC5=CC(=CC(=C5C4=O)O)O[C@H]6C(C([C@@H]([C@@H](O6)CO)O)O)O)C7=CC=C(C=C7)O)CO)O)O
Cas Id
Ob Score
Mol Logp
-2.9601
Num H Donors
13
Num H Acceptors
25
Num Rotatable Bonds
15
Drug Likeness
0.0420
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Kaempferol-3-(2''-o-e-sinapoylsophoroside)-7-o-beta-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kaempferol-3-(2''-o-e-sinapoylsophoroside)-7-o-beta-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kaempferol 3- (2'''-sinapylsophoroside) -7-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol 3- (2'''-sinapylsophoroside) -7-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12111819
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12111819
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Kaempferol 3- (2'''-sinapylsophoroside) -7-glucosideLMPK12111819

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN031763
Tcmid
12090
Pub Chem
44258891

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)25(14-46)65-43(40)69-41-36(58)32(54)26(15-47)66-44(41)68-39-33(55)28-20(49)11-19(62-42-37(59)34(56)30(52)24(13-45)64-42)12-21(28)63-38(39)17-4-6-18(48)7-5-17/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+/t24-,25?,26?,30+,31+,32+,34?,35?,36-,37?,40?,41?,42+,43-,44-/m0/s1
Mol Wt
978.8590000000005
Mol Log P
-2.960099999999994
In Ch Ikey
YXXQWPJFPHUNRF-KTIKBMQUSA-N
Num Hdonors
13
Drug Likeness
0.042
Num Hacceptors
25
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2[C@@H](OC([C@H](C2O)O)CO)OC3[C@H]([C@@H](C(O[C@H]3OC4=C(OC5=CC(=CC(=C5C4=O)O)O[C@H]6C(C([C@@H]([C@@H](O6)CO)O)O)O)C7=CC=C(C=C7)O)CO)O)O
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=C(OC5=CC(=CC(=C5C4=O)O)OC6C(C(C(C(O6)CO)O)O)O)C7=CC=C(C=C7)O)CO)O)O)CO)O)O
Herb Alias Names
Kaempferol 3- (2'''-sinapylsophoroside) -7-glucosideLMPK12111819
Molecular Formula
C44H50O25
Num Rotatable Bonds
15