ITCMDBv1
IngredientID 3598

3,5-di-o-(beta-glucopyranosyl)cyanidin6''-o-4,6'''-o-1-cyclicmalate

C40H28F4IN3O6

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3598
Core Entity Id
7185
Source Entity Count
1
Preferred Name
3,5-di-o-(beta-glucopyranosyl)cyanidin6''-o-4,6'''-o-1-cyclicmalate
Name En
Pubchem Id
69593265
Smiles Canonical
C1C(C(C(OC1C(O)I)N2C3=CC(=C(C=C3C4=C5C(=C6C7=CC(=C(C=C7NC6=C42)F)F)C(=O)NC5=O)F)F)OCC8=CC=CC=C8)OCC9=CC=CC=C9
Molecular Formula
C40H28F4IN3O6
Molecular Weight
849.5750
Inchikey
GLUPLZYBWMSDCH-WOSLUAAKSA-N
Inchi
InChI=1S/C40H28F4IN3O6/c41-22-11-20-26(13-24(22)43)46-34-30(20)32-33(39(51)47-38(32)50)31-21-12-23(42)25(44)14-27(21)48(35(31)34)40-36(53-17-19-9-5-2-6-10-19)28(15-29(54-40)37(45)49)52-16-18-7-3-1-4-8-18/h1-14,28-29,36-37,40,46,49H,15-17H2,(H,47,50,51)/t28-,29-,36+,37?,40+/m0/s1
Isomeric Smiles
C1[C@@H]([C@H]([C@@H](O[C@@H]1C(O)I)N2C3=CC(=C(C=C3C4=C5C(=C6C7=CC(=C(C=C7NC6=C42)F)F)C(=O)NC5=O)F)F)OCC8=CC=CC=C8)OCC9=CC=CC=C9
Cas Id
Ob Score
Mol Logp
8.0807
Num H Donors
3
Num H Acceptors
7
Num Rotatable Bonds
8
Drug Likeness
0.0620
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3,5-di-o-(beta-glucopyranosyl)cyanidin6''-o-4,6'''-o-1-cyclicmalate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,5-di-o-(beta-glucopyranosyl)cyanidin6''-o-4,6'''-o-1-cyclicmalate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2, 3, 9, 10-Tetrafluoro-12-(2, 3-di-O-benzyl-4-deoxy-6-iodo-beta-D-glucopyranosyl)-6, 7, 12, 13-tetrahydro(5H)indolo[2, 3-a]pyrrolo[3, 4-c]carbazole-5, 7-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,9,10-tetrafluoro-12-(2,3-di-O-benzyl-4-deoxy-6-iodo-beta-D-glucopyranosyl)-6,7,12,13-tetrahydro(5H)indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
GLUPLZYBWMSDCH-WOSLUAAKSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
GLUPLZYBWMSDCH-WOSLUAAKSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5870245
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5870245
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2, 3, 9, 10-Tetrafluoro-12-(2, 3-di-O-benzyl-4-deoxy-6-iodo-beta-D-glucopyranosyl)-6, 7, 12, 13-tetrahydro(5H)indolo[2, 3-a]pyrrolo[3, 4-c]carbazole-5, 7-dione2,3,9,10-tetrafluoro-12-(2,3-di-O-benzyl-4-deoxy-6-iodo-beta-D-glucopyranosyl)-6,7,12,13-tetrahydro(5H)indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7-dioneGLUPLZYBWMSDCH-WOSLUAAKSA-NSCHEMBL5870245

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN007669
Tcmid
55285529
Pub Chem
69593265

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C40H28F4IN3O6/c41-22-11-20-26(13-24(22)43)46-34-30(20)32-33(39(51)47-38(32)50)31-21-12-23(42)25(44)14-27(21)48(35(31)34)40-36(53-17-19-9-5-2-6-10-19)28(15-29(54-40)37(45)49)52-16-18-7-3-1-4-8-18/h1-14,28-29,36-37,40,46,49H,15-17H2,(H,47,50,51)/t28-,29-,36+,37?,40+/m0/s1
Mol Wt
849.5750000000003
Mol Log P
8.080700000000006
In Ch Ikey
GLUPLZYBWMSDCH-WOSLUAAKSA-N
Num Hdonors
3
Drug Likeness
0.062
Num Hacceptors
7
Isomeric Smiles
C1[C@@H]([C@H]([C@@H](O[C@@H]1C(O)I)N2C3=CC(=C(C=C3C4=C5C(=C6C7=CC(=C(C=C7NC6=C42)F)F)C(=O)NC5=O)F)F)OCC8=CC=CC=C8)OCC9=CC=CC=C9
Canonical Smiles
C1C(C(C(OC1C(O)I)N2C3=CC(=C(C=C3C4=C5C(=C6C7=CC(=C(C=C7NC6=C42)F)F)C(=O)NC5=O)F)F)OCC8=CC=CC=C8)OCC9=CC=CC=C9
Herb Alias Names
SCHEMBL5870245GLUPLZYBWMSDCH-WOSLUAAKSA-N2, 3, 9, 10-Tetrafluoro-12-(2, 3-di-O-benzyl-4-deoxy-6-iodo-beta-D-glucopyranosyl)-6, 7, 12, 13-tetrahydro(5H)indolo[2, 3-a]pyrrolo[3, 4-c]carbazole-5, 7-dione2,3,9,10-tetrafluoro-12-(2,3-di-O-benzyl-4-deoxy-6-iodo-beta-D-glucopyranosyl)-6,7,12,13-tetrahydro(5H)indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7-dione
Molecular Formula
C40H28F4IN3O6
Num Rotatable Bonds
8