ITCMDBv1
IngredientID 29306

Pelargonidin-3-o-[6-o-(e)-p-coumaroyl-2-o-(6-(e)-caffeoyl-beta-d-glucopyranosyl)-(1→2)-beta-d-glucopyranoside]-5-o-(beta-d-glucopyranoside)

C51H53O25+

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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
29306
Core Entity Id
35760
Source Entity Count
1
Preferred Name
Pelargonidin-3-o-[6-o-(e)-p-coumaroyl-2-o-(6-(e)-caffeoyl-beta-d-glucopyranosyl)-(1→2)-beta-d-glucopyranoside]-5-o-(beta-d-glucopyranoside)
Name En
Pubchem Id
11968832
Smiles Canonical
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=C(C=C6)O)OC7C(C(C(C(O7)COC(=O)C=CC8=CC(=C(C=C8)O)O)O)O)O)O)O)O
Molecular Formula
C51H53O25+
Molecular Weight
1065.9600
Inchikey
NXQRKXWUDSNQGA-RPCOPJSUSA-O
Inchi
InChI=1S/C51H52O25/c52-19-34-39(60)42(63)45(66)49(73-34)71-32-17-27(55)16-31-28(32)18-33(47(70-31)24-6-10-26(54)11-7-24)72-51-48(44(65)41(62)36(75-51)21-69-37(58)13-4-22-1-8-25(53)9-2-22)76-50-46(67)43(64)40(61)35(74-50)20-68-38(59)14-5-23-3-12-29(56)30(57)15-23/h1-18,34-36,39-46,48-52,60-67H,19-21H2,(H4-,53,54,55,56,57,58,59)/p+1/t34-,35-,36-,39-,40-,41-,42+,43+,44+,45-,46-,48-,49-,50+,51-/m1/s1
Isomeric Smiles
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)/C=C/C8=CC(=C(C=C8)O)O)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-0.3809
Num H Donors
14
Num H Acceptors
24
Num Rotatable Bonds
16
Drug Likeness
0.0260
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Pelargonidin-3-o-[6-o-(e)-p-coumaroyl-2-o-(6-(e)-caffeoyl-beta-d-glucopyranosyl)-(1→2)-beta-d-glucopyranoside]-5-o-(beta-d-glucopyranoside)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pelargonidin-3-o-[6-o-(e)-p-coumaroyl-2-o-(6-(e)-caffeoyl-beta-d-glucopyranosyl)-(1→2)-beta-d-glucopyranoside]-5-o-(beta-d-glucopyranoside)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-p-coumaroyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside)
Role
alias
Source
HERB_v2
Preferred
No
Name
Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-p-coumaroyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside)
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-p-coumaroyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside)

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN039083
Tcmid
16767
Pub Chem
11968832

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C51H52O25/c52-19-34-39(60)42(63)45(66)49(73-34)71-32-17-27(55)16-31-28(32)18-33(47(70-31)24-6-10-26(54)11-7-24)72-51-48(44(65)41(62)36(75-51)21-69-37(58)13-4-22-1-8-25(53)9-2-22)76-50-46(67)43(64)40(61)35(74-50)20-68-38(59)14-5-23-3-12-29(56)30(57)15-23/h1-18,34-36,39-46,48-52,60-67H,19-21H2,(H4-,53,54,55,56,57,58,59)/p+1/t34-,35-,36-,39-,40-,41-,42+,43+,44+,45-,46-,48-,49-,50+,51-/m1/s1
Mol Wt
1065.960000000001
Mol Log P
-0.3809000000000016
In Ch Ikey
NXQRKXWUDSNQGA-RPCOPJSUSA-O
Num Hdonors
14
Drug Likeness
0.026
Num Hacceptors
24
Isomeric Smiles
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)/C=C/C8=CC(=C(C=C8)O)O)O)O)O)O)O)O
Canonical Smiles
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=C(C=C6)O)OC7C(C(C(C(O7)COC(=O)C=CC8=CC(=C(C=C8)O)O)O)O)O)O)O)O
Herb Alias Names
Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-p-coumaroyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside)
Molecular Formula
C51H53O25+
Num Rotatable Bonds
16