Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15692
- Core Entity Id
- 20609
- Source Entity Count
- 1
- Preferred Name
- Cyanidine-3-rutinoside
- Name En
- Pubchem Id
- 29231
- Smiles Canonical
- CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O.[Cl-]
- Molecular Formula
- C27H31ClO15
- Molecular Weight
- 630.9830
- Inchikey
- ADZHXBNWNZIHIX-XYGAWYNKSA-N
- Inchi
- InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/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=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O.[Cl-]
- Cas Id
- Ob Score
- Mol Logp
- -3.7622
- Num H Donors
- 10
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.0930
- Polar Surface Area
- 248.0000
- Molecular Volume
- 379.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyanidine-3-Rutinoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cyanidine-3-Rutinoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cyanidine-3-rutinoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyanidine-3-rutinoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cyanidine-3-rutinoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cyanidine-3-rutinoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
18719-76-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
18719-76-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Antirrhinin
Role
alias
Source
HERB_v2
Preferred
No
Name
Antirrhinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyaninoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyaninoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
KERACYANIN
Role
alias
Source
HERB_v2
Preferred
No
Name
KERACYANIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
Keraciannai
Role
alias
Source
HERB_v2
Preferred
No
Name
Keraciannai
Role
alias
Source
itcmdb_public
Preferred
No
Name
Keracyanin chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
Keracyanin chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Keracyanine
Role
alias
Source
HERB_v2
Preferred
No
Name
Keracyanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Keracyaninum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Keracyaninum
Role
alias
Source
HERB_v2
Preferred
No
Name
Prunicyanin
Role
alias
Source
HERB_v2
Preferred
No
Name
Prunicyanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sambucin
Role
alias
Source
HERB_v2
Preferred
No
Name
Sambucin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyanidin-3-Rutinoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cyanidin-3-rutinoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cyanidin-3-rutinoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
28338-59-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyanidin 3-O-rhamnosylglucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyanidin 3-O-rutinoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyanidin 3-beta-D-O-rutinoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyanidin 3-rutinoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Keracyanin ion
Role
alias
Source
HERB_v2
Preferred
No
Name
OR49FC491X
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-OR49FC491X
Role
alias
Source
itcmdb_public
Preferred
No
Name
cyanidin- 3- rutinoside
Role
alias
Source
TCMBank
Preferred
No
Name
keracyanin cation
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
18719-76-1AntirrhininCyaninosideKERACYANINKeraciannaiKeracyanin chlorideKeracyanineKeracyaninumPrunicyaninSambucinCyanidin-3-Rutinoside28338-59-2Cyanidin 3-O-rhamnosylglucosideCyanidin 3-O-rutinosideCyanidin 3-beta-D-O-rutinosideCyanidin 3-rutinosideKeracyanin ionOR49FC491XUNII-OR49FC491Xcyanidin- 3- rutinosidekeracyanin cation
Cross References
Trusted external identifiers retained for this final record.
Cas
65941-77-7
Herb
HBIN022075HBIN022066
Npass
NPC15538
Tcmid
23689323124445
Tcmsp
MOL012363
Sym Map
SMIT23209SMIT00923
Tcm Id
5333
Pub Chem
2923114034151441674
Tcmbank
TCMBANKIN043017TCMBANKIN020006
Etcm Ingredient
cyanidine-3-rutinosidecyanidin-3-rutinoside
Itcmdb Generated
ITX-INGREDIENT-DB2990BF4B8BITX-INGREDIENT-DC095E9FA646ITX-INGREDIENT-CA112B186411
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
0
In Ch I
InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/m0./s1
Mol Wt
630.9830000000005
Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O.[Cl-]
37 Flag
37
C Count
27
Mol Log P
-3.762199999999997
N Count
0
O Count
15
P Count
0
S Count
0
Version
v2
In Ch Ikey
ADZHXBNWNZIHIX-XYGAWYNKSA-N
Suppress
0
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/桑叶/structure/cyanidine-3-rutinoside.mol2
Num Hdonors
10
Num H Donors
10
Drug Likeness
0.093
Num Hacceptors
14
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=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O.[Cl-]
Molecule Weight
595.58
Num H Acceptors
15
Canonical Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O.[Cl-]
Herb Alias Names
Keracyanin chlorideKERACYANIN18719-76-1AntirrhininSambucinPrunicyaninCyaninosideKeracyaninumKeraciannaiKeracyanine
Molecular Weight
630.140
Molecular Volume
379
Molecular Weight
631 g/mol
Molecule Formula
C27H31ClO15
Molecular Formula
C27H31ClO15
Molecular Formula
C27H31ClO15
Molecular Formula
C27H31ClO15
Num Rotatable Bonds
6
Num Rotatable Bonds
6
Molecular Polar Surface Area
248
Fda Maximum Daily Dose (Fdamdd)
0.029
Quantitative Estimate Of Drug Likeness（Qed）
0.124