IngredientID 15666

Cyanin

C15H11O6+

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Herb: 12Ingredient: 1Meta-analysis: 1Reference: 2Target: 13Links: 28

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15666
Core Entity Id: 20580
Source Entity Count: 1
Preferred Name: Cyanin
Name En
Pubchem Id: 128861
Smiles Canonical: C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
Molecular Formula: C15H11O6+
Molecular Weight: 287.2470
Inchikey: RDFLLVCQYHQOBU-ZOTFFYTFSA-O
Inchi: InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1
Isomeric Smiles: C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
Cas Id: 523-42-2
Ob Score: 1.3646
Mol Logp: -2.1449
Num H Donors: 11
Num H Acceptors: 15
Num Rotatable Bonds: 1
Drug Likeness: 0.1000
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Cyanidin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cyanidin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cyanidin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cyanidin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cyanidin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cyanidol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cyanidol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cyanidol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cyanin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cyanin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cyanin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cyanin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

cyanidol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

cyanin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

臭茉莉

Role

TCM_name

Source

TCMBank

Preferred

Name

CHOU MO LI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Fragrant GIorybower

Role

TCM_name_en

Source

TCMBank

Preferred

Name

13306-05-3

Role

alias

Source

itcmdb_public

Preferred

Name

13306-05-3

Role

alias

Source

HERB_v2

Preferred

Name

2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-Benzopyrylium

Role

alias

Source

itcmdb_public

Preferred

Name

2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-Benzopyrylium

Role

alias

Source

HERB_v2

Preferred

Name

2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-3,5-diolate

Role

alias

Source

TCMBank

Preferred

Name

2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol

Role

alias

Source

itcmdb_public

Preferred

Name

2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol

Role

alias

Source

HERB_v2

Preferred

Name

20905-74-2

Role

alias

Source

itcmdb_public

Preferred

Name

20905-74-2

Role

alias

Source

HERB_v2

Preferred

Name

2U0001Z916

Role

alias

Source

HERB_v2

Preferred

Name

2U0001Z916

Role

alias

Source

itcmdb_public

Preferred

Name

3,5,7,3',4'-Pentahydroxyflavylium

Role

alias

Source

HERB_v2

Preferred

Name

3,5,7,3',4'-Pentahydroxyflavylium

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:3978

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:3978

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:71682

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL404515

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL404515

Role

alias

Source

HERB_v2

Preferred

Name

Cyanidin

Role

alias

Source

HERB_v2

Preferred

Name

Cyanidin

Role

alias

Source

itcmdb_public

Preferred

Name

Cyanidin 3,5-O-diglucoside

Role

alias

Source

HERB_v2

Preferred

Name

Cyanidin 3,5-O-diglucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Cyanidin 3,5-diglucoside

Role

alias

Source

TCMBank

Preferred

Name

Cyanidin 3,5-diglucoside cation

Role

alias

Source

itcmdb_public

Preferred

Name

Cyanidin 3,5-diglucoside cation

Role

alias

Source

HERB_v2

Preferred

Name

Cyanidin 3,5-diglucoside ion

Role

alias

Source

HERB_v2

Preferred

Name

Cyanidin 3,5-diglucoside ion

Role

alias

Source

itcmdb_public

Preferred

Name

Cyanidin 3-O-glucoside-5-O-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Cyanidin 3-O-glucoside-5-O-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Cyanidin 3-O-glucoside_qt

Role

alias

Source

TCMBank

Preferred

Name

Cyanidin-3,5-di-O-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Cyanidin-3,5-di-O-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Cyanidin-3-monogalactoside_qt

Role

alias

Source

TCMBank

Preferred

Name

Cyanidol

Role

alias

Source

HERB_v2

Preferred

Name

Cyanidol

Role

alias

Source

itcmdb_public

Preferred

Name

Cyanidol chloride

Role

alias

Source

HERB_v2

Preferred

Name

Cyanidol chloride

Role

alias

Source

itcmdb_public

Preferred

Name

Cyanin

Role

alias

Source

TCMBank

Preferred

Name

Cyanin_qt

Role

alias

Source

TCMBank

Preferred

Name

Flavylium, 3,3',4',5,7-pentahydroxy-

Role

alias

Source

itcmdb_public

Preferred

Name

Flavylium, 3,3',4',5,7-pentahydroxy-

Role

alias

Source

HERB_v2

Preferred

Name

LMPK12010113

Role

alias

Source

TCMBank

Preferred

Name

Wild groundnut red_qt

Role

alias

Source

TCMBank

Preferred

Name

chrysanthemin_qt

Role

alias

Source

TCMBank

Preferred

Name

cyanidin

Role

alias

Source

TCMBank

Preferred

Name

cyanidin 3,5-di-O-glycoside_qt

Role

alias

Source

TCMBank

Preferred

Name

cyanidin 3-glucoside_qt

Role

alias

Source

TCMBank

Preferred

Name

cyanidin cation

Role

alias

Source

itcmdb_public

Preferred

Name

cyanidin cation

Role

alias

Source

HERB_v2

Preferred

Name

cyanidin chloride

Role

alias

Source

TCMBank

Preferred

Name

cyanidin(1-)

Role

alias

Source

TCMBank

Preferred

Name

cyanidin-3-rutinoside_qt

Role

alias

Source

TCMBank

Preferred

Name

cyanidolchloride

Role

alias

Source

TCMBank

Preferred

Name

cyanine

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

CyanidinCyanidol臭茉莉CHOU MO LIFragrant GIorybower13306-05-32-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-Benzopyrylium2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-3,5-diolate2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol20905-74-22U0001Z9163,5,7,3',4'-PentahydroxyflavyliumCHEBI:3978CHEBI:71682CHEMBL404515Cyanidin 3,5-O-diglucosideCyanidin 3,5-diglucosideCyanidin 3,5-diglucoside cationCyanidin 3,5-diglucoside ionCyanidin 3-O-glucoside-5-O-glucosideCyanidin 3-O-glucoside_qtCyanidin-3,5-di-O-glucosideCyanidin-3-monogalactoside_qtCyanidol chlorideCyanin_qtFlavylium, 3,3',4',5,7-pentahydroxy-LMPK12010113Wild groundnut red_qtchrysanthemin_qtcyanidin 3,5-di-O-glycoside_qtcyanidin 3-glucoside_qtcyanidin cationcyanidin chloridecyanidin(1-)cyanidin-3-rutinoside_qtcyanidolchloridecyanine

Cross References

Trusted external identifiers retained for this final record.

Cas

523-42-2528-58-5

Herb

HBIN022040HBIN022076HBIN022077

Npass

NPC280945

Tcmid

44334450

Tcmsp

MOL000002MOL006209MOL010807

Sym Map

SMIT00629SMIT01363SMIT02695

Tcm Id

127381273912740127411274218019180201802118022180231802418025180261974722267222685337

Pub Chem

12886144168868247

Tcmbank

TCMBANKIN012498TCMBANKIN055554TCMBANKIN058125

Etcm Ingredient

CyanidinCyanin

Itcmdb Generated

ITX-INGREDIENT-3DC81F4E7205ITX-INGREDIENT-9A75B9C650E0ITX-INGREDIENT-D61007C28836ITX-INGREDIENT-E573CA3EB8C9

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1

Mol Wt

287.247611.5290000000006

Smiles

C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)OC1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)Oc1(O[H])c([H])c(O=C(c2c([H])c([H])c(O[H])c(O[H])c2[H])C(O[H])=C3[H])c3c(O[H])c1[H]

Mol Log P

-2.14492.908900000000002

Version

v1,v2

In Ch Ikey

RDFLLVCQYHQOBU-ZOTFFYTFSA-OVEVZSMAEJFVWIL-UHFFFAOYSA-O

Ob Score

1.3646428371.3646431.36547.4209226947.42092347.421

Suppress

Tcm Name

臭茉莉

Tcm Name2

CHOU MO LI

Mol2 Path

/TCM_database/2003_3d_all/1788.mol2

Reference

6, 658

Num Hdonors

115

Tcm Name En

Fragrant GIorybower

Drug Likeness

0.10.347

Num Hacceptors

155

Isomeric Smiles

C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)OC1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O

Molecule Weight

287.26411.66

Canonical Smiles

C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)OC1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O

Herb Alias Names

13306-05-3cyanidin cationCyanidolCyanidol chloride2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol3,5,7,3',4'-PentahydroxyflavyliumFlavylium, 3,3',4',5,7-pentahydroxy-CHEMBL4045152-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-Benzopyrylium

Molecular Weight

287.060411.280

Molecular Weight

287.24 g/mol611.5 g/mol

Molecule Formula

C15H11O6+C27H31O16+

Molecular Formula

C15H11O6+C29H35N2+

Molecular Formula

C15H11O6C15H11O6+C27H31O16+

Molecular Formula

C15H11O6+C27H31O16+

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.8110.897

Quantitative Estimate Of Drug Likeness（Qed）

0.3470.376