Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15671
- Core Entity Id
- 20585
- Source Entity Count
- 1
- Preferred Name
- Cyanidin-3-gentiobioside
- Name En
- Pubchem Id
- 11968393
- Smiles Canonical
- C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O)O)O
- Molecular Formula
- C27H31O16+
- Molecular Weight
- 611.5290
- Inchikey
- SOSQBIZNYUDNPG-ZOTFFYTFSA-O
- Inchi
- InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-8-18-20(34)22(36)24(38)27(43-18)41-16-6-11-13(31)4-10(29)5-15(11)40-25(16)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-28,33-38H,7-8H2,(H3-,29,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.7938
- Num H Donors
- 11
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyanidin-3-Gentiobioside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cyanidin-3-gentiobioside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyanidin-3-gentiobioside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyanidin-3-gentiobioside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cyanidin-3-gentiobioside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,5S)-2-[[(3R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,5S)-2-[[(3R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:191499
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:191499
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyanidin 3-O-gentiobioside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyanidin 3-O-gentiobioside
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyanidin 3-gentiobioside
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyanidin 3-gentiobioside
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,5S)-2-[[(3R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triolCHEBI:191499Cyanidin 3-O-gentiobiosideCyanidin 3-gentiobioside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022045
Tcmid
4440
Sym Map
SMIT23200
Pub Chem
1196839344256722
Tcmbank
TCMBANKIN005971
Etcm Ingredient
Cyanidin-3-gentiobioside
Itcmdb Generated
ITX-INGREDIENT-0637BBEFCDD2ITX-INGREDIENT-93AEFDFE30EA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-8-18-20(34)22(36)24(38)27(43-18)41-16-6-11-13(31)4-10(29)5-15(11)40-25(16)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-28,33-38H,7-8H2,(H3-,29,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
Mol Wt
611.5290000000006
Smiles
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O)O)O
Mol Log P
-1.793799999999998
Version
v2
In Ch Ikey
SOSQBIZNYUDNPG-ZOTFFYTFSA-O
Suppress
0
Num Hdonors
11
Drug Likeness
0.104
Num Hacceptors
15
Isomeric Smiles
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O)O)O
Herb Alias Names
Cyanidin 3-gentiobiosideCyanidin 3-O-gentiobiosideCHEBI:191499(2R,5S)-2-[[(3R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight
611.160
Molecular Weight
611.5 g/mol
Molecular Formula
C27H31O16+
Molecular Formula
C27H31O16+
Molecular Formula
C27H31O16+
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.007
Quantitative Estimate Of Drug Likeness（Qed）
0.104