Relationship Network
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15688
- Core Entity Id
- 20604
- Source Entity Count
- 1
- Preferred Name
- Cyanidin-3-xylosyl-glucoside
- Name En
- Pubchem Id
- 6325002
- Smiles Canonical
- C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
- Molecular Formula
- C26H29O15+
- Molecular Weight
- 581.5030
- Inchikey
- PYHCIQHBARAJGO-UFAJABROSA-O
- Inchi
- InChI=1S/C26H28O15/c27-10-4-13(29)11-6-17(24(39-16(11)5-10)9-1-2-12(28)14(30)3-9)40-26-23(36)21(34)20(33)18(41-26)8-38-25-22(35)19(32)15(31)7-37-25/h1-6,15,18-23,25-26,31-36H,7-8H2,(H3-,27,28,29,30)/p+1/t15-,18-,19+,20-,21+,22-,23-,25+,26-/m1/s1
- Isomeric Smiles
- C1[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
- Cas Id
- Ob Score
- Mol Logp
- -1.1547
- Num H Donors
- 10
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyanidin-3-Xylosyl-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cyanidin-3-xylosyl-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyanidin-3-xylosyl-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cyanidin-3-xylosyl-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cyanidin-3-xylosyl-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1O3D4A
Role
alias
Source
TCMBank
Preferred
No
Name
补血草;木通
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BU XUE CAO;MU TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gmelin Sealavender Herb;FiveIeaf Akebia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triolAC1O3D4A补血草;木通BU XUE CAO;MU TONGGmelin Sealavender Herb;FiveIeaf Akebia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022069
Npass
NPC175118
Tcmid
4449
Sym Map
SMIT14838
Pub Chem
6325002
Tcmbank
TCMBANKIN026657TCMBANKIN053377
Etcm Ingredient
Cyanidin-3-xylosyl-glucoside
Itcmdb Generated
ITX-INGREDIENT-84B1F48F9F36ITX-INGREDIENT-B8FA70666F23
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C26H28O15/c27-10-4-13(29)11-6-17(24(39-16(11)5-10)9-1-2-12(28)14(30)3-9)40-26-23(36)21(34)20(33)18(41-26)8-38-25-22(35)19(32)15(31)7-37-25/h1-6,15,18-23,25-26,31-36H,7-8H2,(H3-,27,28,29,30)/p+1/t15-,18-,19+,20-,21+,22-,23-,25+,26-/m1/s1
Mol Wt
581.5030000000005
Smiles
C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
Mol Log P
-1.154700000000001
Version
v1,v2
In Ch Ikey
PYHCIQHBARAJGO-UFAJABROSA-O
Suppress
0
Tcm Name
补血草;木通
Tcm Name2
BU XUE CAO;MU TONG
Mol2 Path
/TCM_database/2003_3d_all/1796.mol2
Reference
6
Num Hdonors
10
Tcm Name En
Gmelin Sealavender Herb;FiveIeaf Akebia
Drug Likeness
0.122
Num Hacceptors
14
Isomeric Smiles
C1[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
Canonical Smiles
C1C(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
Molecular Weight
581.150
Molecule Formula
C26H29O15+
Molecular Formula
C26H29O15+
Molecular Formula
C26H29O15+
Molecular Formula
C26H29O15+
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.011
Quantitative Estimate Of Drug Likeness（Qed）
0.122