ITCMDBv1
IngredientID 15686

Cyanidin-3-rutinoside-5-glucoside

C33H41ClO20

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15686
Core Entity Id
20602
Source Entity Count
1
Preferred Name
Cyanidin-3-rutinoside-5-glucoside
Name En
Pubchem Id
11953846
Smiles Canonical
CC1C(C(C(C(O1)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)O)O)O)O)O)O)O
Molecular Formula
C33H41ClO20
Molecular Weight
793.1240
Inchikey
YBNGEAZRGBGUSJ-MWHWZGIKSA-N
Inchi
InChI=1S/C33H40O20.ClH/c1-10-21(38)24(41)27(44)31(48-10)47-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-16(49-30(18)11-2-3-14(36)15(37)4-11)5-12(35)6-17(13)50-32-28(45)25(42)22(39)19(8-34)52-32;/h2-7,10,19-29,31-34,38-46H,8-9H2,1H3,(H2-,35,36,37);1H/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+;/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([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)O)O)O)O)O)O.[Cl-]
Cas Id
Ob Score
Mol Logp
-6.2891
Num H Donors
13
Num H Acceptors
19
Num Rotatable Bonds
9
Drug Likeness
0.0710
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Cyanidin-3-rutinoside-5-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cyanidin-3-rutinoside-5-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyanidin-3-rutinoside-5-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cyanidin-3-rutinoside-5-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromenylium-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methyl-tetrahydropyran-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromenylium-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methyl-tetrahydropyran-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
62024-14-0
Role
alias
Source
HERB_v2
Preferred
No
Name
62024-14-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
C04787
Role
alias
Source
HERB_v2
Preferred
No
Name
C04787
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:166641
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:166641
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyanidin 3-rutinoside 5-glucoside chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyanidin 3-rutinoside 5-glucoside chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyanidin 3-rutinoside-5-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyanidin 3-rutinoside-5-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20474608
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20474608
Role
alias
Source
HERB_v2
Preferred
No
Name
chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
chloride
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromenylium-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methyl-tetrahydropyran-3,4,5-triol62024-14-0C04787CHEBI:166641Cyanidin 3-rutinoside 5-glucoside chlorideCyanidin 3-rutinoside-5-glucosideDTXSID20474608chloride

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN022067
Tcmid
4446
Pub Chem
1195384644256733
Tcmbank
TCMBANKIN026450
Etcm Ingredient
Cyanidin-3-rutinoside-5-glucoside
Itcmdb Generated
ITX-INGREDIENT-652D5B3B7272

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C33H40O20.ClH/c1-10-21(38)24(41)27(44)31(48-10)47-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-16(49-30(18)11-2-3-14(36)15(37)4-11)5-12(35)6-17(13)50-32-28(45)25(42)22(39)19(8-34)52-32;/h2-7,10,19-29,31-34,38-46H,8-9H2,1H3,(H2-,35,36,37);1H/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+;/m0./s1
Mol Wt
793.1240000000008
Smiles
CC1C(C(C(C(O1)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)O)O)O)O)O)O)O
Mol Log P
-6.289099999999991
In Ch Ikey
YBNGEAZRGBGUSJ-MWHWZGIKSA-N
Num Hdonors
13
Drug Likeness
0.071
Num Hacceptors
19
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([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)O)O)O)O)O)O.[Cl-]
Canonical Smiles
CC1C(C(C(C(O1)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)O)O)O)O)O)O)O.[Cl-]
Herb Alias Names
C0478762024-14-0Cyanidin 3-rutinoside-5-glucoside(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromenylium-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methyl-tetrahydropyran-3,4,5-triolDTXSID20474608CHEBI:166641Cyanidin 3-rutinoside 5-glucoside chloride(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triolchloride
Molecular Weight
770.360
Molecular Weight
757.7 g/mol
Molecular Formula
C34H58O19
Molecular Formula
C33H41O20+
Molecular Formula
C33H41ClO20
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.007
Quantitative Estimate Of Drug Likeness（Qed）
0.104