ITCMDBv1
IngredientID 6546

5,6,4'-trihydroxyflavone 7-o-alpha-l-2,3-di-o-acetylrhamnopyranosyl-(1→6)-beta-d-glucopyra-noside

C31H34O17

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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
6546
Core Entity Id
10454
Source Entity Count
1
Preferred Name
5,6,4'-trihydroxyflavone 7-o-alpha-l-2,3-di-o-acetylrhamnopyranosyl-(1→6)-beta-d-glucopyra-noside
Name En
Pubchem Id
11445323
Smiles Canonical
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)OC(=O)C)OC(=O)C)O
Molecular Formula
C31H34O17
Molecular Weight
678.5960
Inchikey
SBKDMCQRDPOEID-QWRLEPBMSA-N
Inchi
InChI=1S/C31H34O17/c1-11-22(36)28(44-12(2)32)29(45-13(3)33)31(43-11)42-10-20-24(38)26(40)27(41)30(48-20)47-19-9-18-21(25(39)23(19)37)16(35)8-17(46-18)14-4-6-15(34)7-5-14/h4-9,11,20,22,24,26-31,34,36-41H,10H2,1-3H3/t11-,20+,22-,24+,26-,27+,28+,29+,30+,31+/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)OC(=O)C)OC(=O)C)O
Cas Id
Ob Score
Mol Logp
-0.2511
Num H Donors
7
Num H Acceptors
17
Num Rotatable Bonds
8
Drug Likeness
0.1200
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
5,6,4'-trihydroxyflavone 7-o-alpha-l-2,3-di-o-acetylrhamnopyranosyl-(1→6)-beta-d-glucopyra-noside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,6,4'-trihydroxyflavone 7-o-alpha-l-2,3-di-o-acetylrhamnopyranosyl-(1→6)-beta-d-glucopyra-noside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL443346
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL443346
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

CHEMBL443346

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011087
Npass
NPC141356
Tcmid
21718
Pub Chem
11445323

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C31H34O17/c1-11-22(36)28(44-12(2)32)29(45-13(3)33)31(43-11)42-10-20-24(38)26(40)27(41)30(48-20)47-19-9-18-21(25(39)23(19)37)16(35)8-17(46-18)14-4-6-15(34)7-5-14/h4-9,11,20,22,24,26-31,34,36-41H,10H2,1-3H3/t11-,20+,22-,24+,26-,27+,28+,29+,30+,31+/m0/s1
Mol Wt
678.5960000000003
Mol Log P
-0.2511000000000005
In Ch Ikey
SBKDMCQRDPOEID-QWRLEPBMSA-N
Num Hdonors
7
Drug Likeness
0.12
Num Hacceptors
17
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)OC(=O)C)OC(=O)C)O
Canonical Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)OC(=O)C)OC(=O)C)O
Herb Alias Names
CHEMBL443346
Molecular Formula
C31H34O17
Num Rotatable Bonds
8