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Herb: 12Ingredient: 1Reference: 5Target: 13Links: 30
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16554
- Core Entity Id
- 21569
- Source Entity Count
- 1
- Preferred Name
- Delphindin
- Name En
- Pubchem Id
- 128853
- Smiles Canonical
- C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O
- Molecular Formula
- C15H11ClO7
- Molecular Weight
- 303.2460
- Inchikey
- FFNDMZIBVDSQFI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O7.ClH/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6;/h1-5H,(H5-,16,17,18,19,20,21);1H
- Isomeric Smiles
- C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O
- Cas Id
- Ob Score
- 40.6350
- Mol Logp
- -0.3815
- Num H Donors
- 6
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2630
- Polar Surface Area
- 132.6800
- Molecular Volume
- 210.6000
- Alogp
- 2.7960
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Delphindin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Delphindin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Delphindin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delphindin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Delphinidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Delphinidin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Delphinidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
delphindin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
delphinidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
delphinidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
031A4BN94T
Role
alias
Source
itcmdb_public
Preferred
No
Name
031A4BN94T
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Benzopyrylium, 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Benzopyrylium, 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
13270-61-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
13270-61-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3',4',5,5',7-Hexahydroxyflavylium
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3',4',5,5',7-Hexahydroxyflavylium
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-β-(6-O-malonyl)-D-glucopyranoside_qt
Role
alias
Source
TCMBank
Preferred
No
Name
528-53-0
Role
alias
Source
HERB_v2
Preferred
No
Name
528-53-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
8012-95-1
Role
alias
Source
HERB_v2
Preferred
No
Name
8012-95-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anthocyanin
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1691007
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 1691007
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 2518
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 2518
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:28436
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:28436
Role
alias
Source
HERB_v2
Preferred
No
Name
Delfinidol chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delfinidol chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
Delphinidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delphinidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Delphinidin chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delphinidin chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
Delphinidin-3-monoglucoside_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Delphinidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Delphinidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delphinidol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delphinidol
Role
alias
Source
HERB_v2
Preferred
No
Name
Ephdine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ephdine
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavylium, 3,3',4',5,5',7-hexahydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flavylium, 3,3',4',5,5',7-hexahydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
PARAFFIN
Role
alias
Source
HERB_v2
Preferred
No
Name
PARAFFIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-031A4BN94T
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-031A4BN94T
Role
alias
Source
itcmdb_public
Preferred
No
Name
delfinidin
Role
alias
Source
TCMBank
Preferred
No
Name
delphinidin
Role
alias
Source
TCMBank
Preferred
No
Name
delphinidin-3-glu-coside_qt
Role
alias
Source
TCMBank
Preferred
No
Name
桃儿七; 蒲桃; 凤仙花; 补血草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAO ER QI; PU TAO; FENG XIAN HUA; BU XUE CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common SinopodophyIIm; Roseapple; Garden BaIsum Fiower; GmeIin SeaIavender Herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Delphinidin031A4BN94T1-Benzopyrylium, 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-13270-61-62-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol3,3',4',5,5',7-Hexahydroxyflavylium3-O-β-(6-O-malonyl)-D-glucopyranoside_qt528-53-08012-95-1AnthocyaninBRN 1691007CCRIS 2518CHEBI:28436Delfinidol chlorideDelphinidin chlorideDelphinidin-3-monoglucoside_qtDelphinidineDelphinidolEphdineFlavylium, 3,3',4',5,5',7-hexahydroxy-PARAFFINUNII-031A4BN94Tdelfinidindelphinidin-3-glu-coside_qt桃儿七; 蒲桃; 凤仙花; 补血草TAO ER QI; PU TAO; FENG XIAN HUA; BU XUE CAOCommon SinopodophyIIm; Roseapple; Garden BaIsum Fiower; GmeIin SeaIavender Herb
Cross References
Trusted external identifiers retained for this final record.
Cas
528-53-0
Hit
C0004
Herb
HBIN023131HBIN023132
Npass
NPC5447
Tcmid
259305010
Tcmsp
MOL004798
Sym Map
SMIT00215SMIT23439
Tcm Id
12763127641276512766127671276818051180521805318054180551805619910223495075
Pub Chem
12885368245
Tcmbank
TCMBANKIN026229TCMBANKIN036881TCMBANKIN055655
Etcm Ingredient
Delphindindelphinidin
Itcmdb Generated
ITX-INGREDIENT-0FCA1D27DDC5ITX-INGREDIENT-4911E75BFC07ITX-INGREDIENT-850BE1B91B9EITX-INGREDIENT-09A26B79E438
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.10604
Jx
2.20773
Jy
2.32305
Bic
0.61844
Cic
1.35338
Phi
3.37727
Sic
0.69651
Log D
2.694
Sc 0
22
Sc 1
24
Sc 2
36
Type
Other ingredients
Alog P
2.796
Chi 0
16.0161
Chi 1
10.3631
Chi 2
10.1355
In Ch I
InChI=1S/C15H10O7.ClH/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6;/h1-5H,(H5-,16,17,18,19,20,21);1HInChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1
Mol Wt
303.246338.699
Pmi X
124.594
Energy
42.86
Sc 3 C
10
Sc 3 P
48
Smiles
C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O
Zagreb
120
Chi 3 C
2.02943
Chi 3 P
8.51514
Chi V 0
10.9783
Chi V 1
6.13664
Chi V 2
4.70057
Kappa 1
16.8438
Kappa 2
6.48148
Kappa 3
3.29861
Mol Log P
-0.38149999999999952.614500000000001
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
74.42
Chi 3 Ch
0
Dipole X
-3.31446
Dipole Y
9.19463
Dipole Z
0.00045
Iac Mean
1.51989
In Ch Ikey
FFNDMZIBVDSQFI-UHFFFAOYSA-NJKHRCGUTYDNCLE-UHFFFAOYSA-O
Is Chiral
0
Ob Score
40.63497540.6349752940.635
Suppress
0
Tcm Name
桃儿七; 蒲桃; 凤仙花; 补血草
Chi V 3 C
0.65409
Chi V 3 P
3.16257
Es Sum D O
0
Es Sum T N
0
E Adj Equ
313.093
E Adj Mag
444.235
Hba Count
0
Hbd Count
6
Iac Total
50.1564
Jurs Rasa
0.39264
Jurs Rncg
0.14257
Jurs Rncs
5.43851
Jurs Rpcg
0.71222
Jurs Rpcs
5.79976
Jurs Rpsa
0.60735
Jurs Sasa
465.031
Jurs Tasa
182.594
Jurs Tpsa
282.437
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
81.8846
Shadow Xz
38.7942
Shadow Yz
23.2574
Shadow Nu
4.0646
Tcm Name2
TAO ER QI; PU TAO; FENG XIAN HUA; BU XUE CAO
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2007_3d_all/05011.mol2
Reference
6, 658, 4416
Chi V 3 Ch
0
Dipole Mag
9.77378
Es Sum Aa N
0
Es Sum Aa O
5.416
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
57.577
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5432
Kappa 2 Am
5.1089
Kappa 3 Am
2.4761
Num Hdonors
6
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
5.709
Es Sum Aa Nh
0
Es Sum Aaa C
0.253
Es Sum Aas C
-2.791
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
-358.414
Jurs Dpsa 3
118.297
Jurs Fnsa 1
0.88536
Jurs Fnsa 2
-2.25088
Jurs Fnsa 3
-0.22178
Jurs Fpsa 1
0.11463
Jurs Fpsa 2
0.21832
Jurs Fpsa 3
0.0326
Jurs Pnsa 1
411.723
Jurs Pnsa 2
-1046.73
Jurs Pnsa 3
-103.134
Jurs Ppsa 1
53.3085
Jurs Ppsa 3
15.163
Jurs Wnsa 1
191.464
Jurs Wnsa 2
-486.761
Jurs Wnsa 3
-47.9603
Jurs Wpsa 1
24.7901
Jurs Wpsa 3
7.05127
Num Pi Bonds
0
Tcm Name En
Common SinopodophyIIm; Roseapple; Garden BaIsum Fiower; GmeIin SeaIavender Herb
Admet Psa 2 D
137.447
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
6
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
6
Admet Alog P98
2.705
Admet Ext Ppb
-1.35455
Drug Likeness
0.2630.301
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
6
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.51507
Shadow Xyfrac
0.68246
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.78787
Strain Energy
44.99
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
303.05
Molecular Sasa
458.62
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8217
Shadow Ylength
8.68078
Shadow Zlength
3.4005
Admet Bbb Level
4
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)OC1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O.[Cl-]
Molecular Savol
411.7
Molecule Weight
303.26
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.56094
Admet Solubility
-2.92
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)OC1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O.[Cl-]
Herb Alias Names
Delphinidin13270-61-63,3',4',5,5',7-Hexahydroxyflavylium2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triolFlavylium, 3,3',4',5,5',7-hexahydroxy-BRN 1691007CHEBI:28436031A4BN94TUNII-031A4BN94T1-Benzopyrylium, 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-
Minimized Energy
-2.13
Molecular Weight
303.050318.170
Molecular Volume
210.6
Molecular Weight
303.24 g/mol
Molecule Formula
C15H11O7+
Num Macro Chains
0
Molecular Formula
C15H11O7+C15H26O7
Molecular Formula
C15H11O7C15H11O7+
Molecular Formula
C15H11ClO7C15H11O7+
Num Rotatable Bonds
1
Num Aromatic Bonds
17
Num Aromatic Rings
3
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
1
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
246.399
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.561
Admet Ext Hepatotoxic
3.82793
Admet Unknown Alog P98
0
Molecular Surface Area
274.46
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
132.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.537
Admet Ext Ppb Applicability#Md
14.5274
Fda Maximum Daily Dose (Fdamdd)
0.4720.859
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.951
Admet Ext Ppb Applicability#Mdpvalue
0.000008
Molecular Fractional Polar Surface Area
0.483
Admet Ext Hepatotoxic Applicability#Md
13.3991
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.3010.334