ITCMDBv1
IngredientID 16563

Delphinidin-3-glucoside

C21H21ClO12

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Herb: 9Ingredient: 1Target: 4Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16563
Core Entity Id
21579
Source Entity Count
1
Preferred Name
Delphinidin-3-glucoside
Name En
Pubchem Id
165558
Smiles Canonical
C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O
Molecular Formula
C21H21ClO12
Molecular Weight
465.3870
Inchikey
XENHPQQLDPAYIJ-PEVLUNPASA-O
Inchi
InChI=1S/C21H20O12.ClH/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7;/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27);1H/t15-,17-,18+,19-,21-;/m1./s1
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
Cas Id
6906-38-3
Ob Score
16.2720
Mol Logp
-2.9084
Num H Donors
9
Num H Acceptors
11
Num Rotatable Bonds
4
Drug Likeness
0.1300
Polar Surface Area
211.8200
Molecular Volume
329.9600
Alogp
0.8660

Names

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

Name
Delphinidin-3-Glucoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Delphinidin-3-Monoglucoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Delphinidin 3-o-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delphinidin-3-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Delphinidin-3-Monoglucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Delphinidin-3-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Delphinidin-3-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delphinidin-3-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Delphinidin-3-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Delphinidin-3-monoglucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Delphinidin-3-monoglucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Delphinidin-3-monoglucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Delphinidin-3-monoglucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delphinidin-3-o-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
茄子;黑大豆皮;白饭豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
黑大豆皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HEI DA DOU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
QIE ZI;HEI DA DOU PI;BAI FAN DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Black Soyabean Spermoderm
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Garden EggpIant ;BIack Soyabean Spermoderm;Kidney Bean
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Benzopyrylium, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Benzopyrylium, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
50986-17-9
Role
alias
Source
HERB_v2
Preferred
No
Name
50986-17-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
6906-38-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
6906-38-3
Role
alias
Source
HERB_v2
Preferred
No
Name
8XEQ4P5O4Z
Role
alias
Source
HERB_v2
Preferred
No
Name
8XEQ4P5O4Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:31463
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:31463
Role
alias
Source
HERB_v2
Preferred
No
Name
DELPHINIDIN 3-GLUCOSIDE CHLORIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
DELPHINIDIN 3-GLUCOSIDE CHLORIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
DELPHINIDIN-3-GLUCOSIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
DELPHINIDIN-3-GLUCOSIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
Delphinidin 3-O-beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delphinidin 3-O-beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Delphinidin 3-O-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Delphinidin 3-O-glucoside cation
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delphinidin 3-O-glucoside cation
Role
alias
Source
HERB_v2
Preferred
No
Name
Delphinidin 3-monoglucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delphinidin 3-monoglucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Delphinidine 3-monoglucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Delphinidine 3-monoglucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delphinidol 3-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Delphinidol 3-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delphinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delphinin
Role
alias
Source
HERB_v2
Preferred
No
Name
Mirtillin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mirtillin
Role
alias
Source
HERB_v2
Preferred
No
Name
Myrtillin
Role
alias
Source
HERB_v2
Preferred
No
Name
Myrtillin
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-8XEQ4P5O4Z
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8XEQ4P5O4Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
delphinidin-3-glu-coside
Role
alias
Source
TCMBank
Preferred
No
Name
delphinidin-3-monoglucoside
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Delphinidin-3-MonoglucosideDelphinidin 3-o-glucosideDelphinidin-3-o-glucoside茄子;黑大豆皮;白饭豆黑大豆皮HEI DA DOU PIQIE ZI;HEI DA DOU PI;BAI FAN DOUBlack Soyabean SpermodermGarden EggpIant ;BIack Soyabean Spermoderm;Kidney Bean(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol1-Benzopyrylium, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-50986-17-96906-38-38XEQ4P5O4ZCHEBI:31463DELPHINIDIN 3-GLUCOSIDE CHLORIDEDelphinidin 3-O-beta-D-glucosideDelphinidin 3-O-glucoside cationDelphinidin 3-monoglucosideDelphinidine 3-monoglucosideDelphinidol 3-glucosideDelphininMirtillinMyrtillinUNII-8XEQ4P5O4Zdelphinidin-3-glu-coside

Cross References

Trusted external identifiers retained for this final record.

Cas
6906-38-3
Herb
HBIN023140HBIN023141HBIN023155HBIN023156
Npass
NPC119952NPC196749NPC37793
Tcmid
3085036177389325026
Tcmsp
MOL000496MOL009721
Sym Map
SMIT03086SMIT10809
Pub Chem
165558443650
Tcmbank
TCMBANKIN005916TCMBANKIN016410TCMBANKIN041295TCMBANKIN055657TCMBANKIN058075
Etcm Ingredient
Delphinidin-3-glucosideDelphinidin-3-monoglucosidedelphinidin 3-glucoside
Itcmdb Generated
ITX-INGREDIENT-00E625E0A00AITX-INGREDIENT-35B04D242B96ITX-INGREDIENT-37BFFA5D2F8CITX-INGREDIENT-8A8D96EDF9B0ITX-INGREDIENT-A37010FEC69FITX-INGREDIENT-DE903B4404FC

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.99502
Jx
1.77329
Jy
1.89322
Bic
0.72958
Cic
1.04936
Phi
6.4133
Sic
0.79197
Log D
0.763
Sc 0
33
Sc 1
36
Sc 2
54
Type
Other ingredients
Alog P
0.866
Chi 0
24.0242
Chi 1
15.5995
Chi 2
14.8955
In Ch I
InChI=1S/C21H20O12.ClH/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7;/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27);1H/t15-,17-,18+,19-,21-;/m1./s1InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1
Mol Wt
465.3870000000001500.8400000000001
Pmi X
645.376
Cas Id
6906-38-3
Energy
45.07
Sc 3 C
15
Sc 3 P
74
Smiles
C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)OC1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O.[Cl-]c1(O[H])c(O[H])c([H])c(C2=Oc(c([H])c(O[H])c([H])c3O[H])c3C([H])=C2O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)c([H])c1O[H]c1(c2c([H])c(O[H])c(O[H])c(O[H])c2[H])[o+]c(c([H])c(O[H])c([H])c3O[H])c3c([H])c1O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H]
Zagreb
180
37 Flag
37
Chi 3 C
2.87108
Chi 3 P
13.2019
Chi V 0
16.7303
Chi V 1
9.65667
Chi V 2
7.49471
C Count
21
Kappa 1
26.0741
Kappa 2
10.5459
Kappa 3
5.25931
Mol Log P
-2.9083999999999980.08760000000000112
N Count
0
O Count
12
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
106.851
Chi 3 Ch
0
Dipole X
19.6996
Dipole Y
12.1785
Dipole Z
0.75236
Iac Mean
1.54198
In Ch Ikey
XENHPQQLDPAYIJ-PEVLUNPASA-OZJWIIMLSNZOCBP-BTTVDUMLSA-N
Is Chiral
0
Ob Score
16.27216.2723396316.272342.5855086792.5855092.586
Suppress
0
Tcm Name
石榴皮茄子;黑大豆皮;白饭豆黑大豆皮
Chi V 3 C
1.05845
Chi V 3 P
5.23967
Es Sum D O
0
Es Sum T N
0
E Adj Equ
536.307
E Adj Mag
729.528
Hba Count
2
Hbd Count
9
Iac Total
83.267
Jurs Rasa
0.40097
Jurs Rncg
0.08967
Jurs Rncs
2.57509
Jurs Rpcg
0.51262
Jurs Rpcs
3.51527
Jurs Rpsa
0.59902
Jurs Sasa
609.579
Jurs Tasa
244.425
Jurs Tpsa
365.154
Num Atoms
33
Num Bonds
36
Num Rings
4
Shadow Xy
122.175
Shadow Xz
47.7903
Shadow Yz
45.0535
Shadow Nu
3.26977
Tcm Name2
HEI DA DOU PIQIE ZI;HEI DA DOU PI;BAI FAN DOU
V Adj Equ
382.52
V Adj Mag
444.235
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/石榴皮/structure/3D/delphinidin 3-glucoside.mol2/TCM_database/2003_3d_all/2112.mol2/TCM_database/2007_3d_all/05027.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
23.1723
Es Sum Aa N
0
Es Sum Aa O
5.721
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
89.105
Es Sum Ss O
10.997
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.5642
Kappa 2 Am
8.98136
Kappa 3 Am
4.33306
Num Hdonors
9
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
5.513
Es Sum Aa Nh
0
Es Sum Aaa C
0.027
Es Sum Aas C
-3.342
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-351.922
Jurs Dpsa 3
158.138
Jurs Fnsa 1
0.78866
Jurs Fnsa 2
-3.46104
Jurs Fnsa 3
-0.22388
Jurs Fpsa 1
0.21133
Jurs Fpsa 2
0.55925
Jurs Fpsa 3
0.03554
Jurs Pnsa 1
480.751
Jurs Pnsa 2
-2109.77
Jurs Pnsa 3
-136.47
Jurs Ppsa 1
128.828
Jurs Ppsa 3
21.6678
Jurs Wnsa 1
293.055
Jurs Wnsa 2
-1286.07
Jurs Wnsa 3
-83.1891
Jurs Wpsa 1
78.5308
Jurs Wpsa 3
13.2083
Num Pi Bonds
0
Tcm Name En
Black Soyabean SpermodermGarden EggpIant ;BIack Soyabean Spermoderm;Kidney Bean Punica granatum
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
Admet Psa 2 D
217.753
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
9
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.695
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.996
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
9
Admet Alog P98
0.776
Admet Ext Ppb
-17.165
Drug Likeness
0.130.185
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
11
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
23
Organic Count
33
Rad Of Gyration
3.50424
Shadow Xyfrac
0.58251
Shadow Xzfrac
0.67708
Shadow Yzfrac
0.70238
Strain Energy
47.75
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
465.103
Molecular Sasa
622.868
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1917
Shadow Ylength
13.8059
Shadow Zlength
4.64611
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O.[Cl-]
Molecular Savol
552.707
Molecule Weight
465.42
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.29471
Admet Solubility
-4.242
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)OC1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O.[Cl-]
Herb Alias Names
Myrtillin6906-38-3MirtillinDelphinidin 3-monoglucosideDelphinidol 3-glucosideDELPHINIDIN 3-GLUCOSIDE CHLORIDEDelphinidine 3-monoglucosideDelphinidin-3-glucoside chlorideDelphinin
Minimized Energy
-2.68
Molecular Weight
465.100480.220500.070
Molecular Volume
329.96
Molecular Weight
465.384465.4 g/mol500.8 g/mol
Num Macro Chains
0
Molecular Formula
C21H21ClO12C21H21O12+C21H36O12
Molecular Formula
C21H21ClO12C21H21O12C21H21O12+
Molecular Formula
C21H21ClO12C21H21O12+
Num Rotatable Bonds
4
Num Aromatic Bonds
17
Num Aromatic Rings
3
Num Explicit Atoms
33
Num Explicit Bonds
36
Num Negative Atoms
0
Num Positive Atoms
1
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
364.965
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-1.309
Admet Ext Hepatotoxic
-1.22827
Admet Unknown Alog P98
0
Molecular Surface Area
418.59
Num Explicit Hydrogens
0
Num H Donors Lipinski
9
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
12
Molecular Polar Surface Area
211.82
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.585
Admet Ext Ppb Applicability#Md
15.2946
Fda Maximum Daily Dose (Fdamdd)
0.0210.140
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.5513
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.506
Admet Ext Hepatotoxic Applicability#Md
16.1058
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.1850.188