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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29369
- Core Entity Id
- 35828
- Source Entity Count
- 1
- Preferred Name
- Peonidin
- Name En
- Pubchem Id
- 441773
- Smiles Canonical
- COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O
- Molecular Formula
- C16H13O6+
- Molecular Weight
- 301.2740
- Inchikey
- XFDQJKDGGOEYPI-UHFFFAOYSA-O
- Inchi
- InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1
- Isomeric Smiles
- COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O
- Cas Id
- 134-01-0
- Ob Score
- 26.9150
- Mol Logp
- 3.2119
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5420
- Polar Surface Area
- 101.4500
- Molecular Volume
- 218.1400
- Alogp
- 3.2630
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Peonidin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Peonidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Peonidin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Peonidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Peonidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
peonidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
诃子;没食子;平户杜鹃;挪威槭;辛夷;希腊杠柳;日本萍蓬草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAN LAO GUAN CAO;HE ZI;Rhus sp;Epilobium sp;MO SHI ZI;Rhododendron spp;NUO WEI QI;Fuchsia sp;Cotinus sp;XIN YI;XI LA GANG LIU;RI BEN PING FENG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Medicine Terminalia ;AIeppo GaII (GaIIa HaIepensis);Norway Maple ;Lily Magnolia Buds;Grecian Silkvine;Japanese Cowlily*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4',5,7-tetrahydroxy-3'-methoxyflavylium
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4',5,7-tetrahydroxy-3'-methoxyflavylium
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:75314
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:75314
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1277324
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1277324
Role
alias
Source
HERB_v2
Preferred
No
Name
Paeonidin
Role
alias
Source
TCMBank
Preferred
No
Name
Peonin_qt
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL20017
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL20017
Role
alias
Source
HERB_v2
Preferred
No
Name
peonidin cation
Role
alias
Source
itcmdb_public
Preferred
No
Name
peonidin cation
Role
alias
Source
HERB_v2
Preferred
No
Name
peonidin(1+)
Role
alias
Source
itcmdb_public
Preferred
No
Name
peonidin(1+)
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
诃子;没食子;平户杜鹃;挪威槭;辛夷;希腊杠柳;日本萍蓬草XIAN LAO GUAN CAO;HE ZI;Rhus sp;Epilobium sp;MO SHI ZI;Rhododendron spp;NUO WEI QI;Fuchsia sp;Cotinus sp;XIN YI;XI LA GANG LIU;RI BEN PING FENG CAOMedicine Terminalia ;AIeppo GaII (GaIIa HaIepensis);Norway Maple ;Lily Magnolia Buds;Grecian Silkvine;Japanese Cowlily*2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol3,4',5,7-tetrahydroxy-3'-methoxyflavylium3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromeniumCHEBI:75314CHEMBL1277324PaeonidinPeonin_qtSCHEMBL20017peonidin cationpeonidin(1+)
Cross References
Trusted external identifiers retained for this final record.
Cas
134-01-0
Herb
HBIN039190
Npass
NPC86655
Tcmid
16887
Tcmsp
MOL006765
Sym Map
SMIT08333
Pub Chem
441773
Tcmbank
TCMBANKIN020403TCMBANKIN051456
Etcm Ingredient
Peonidin
Itcmdb Generated
ITX-INGREDIENT-1D8FE1C39ED4ITX-INGREDIENT-29D540873742
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.60693
Jx
2.16215
Jy
2.27385
Bic
0.71817
Cic
0.85249
Phi
3.61229
Sic
0.80883
Log D
3.188
Sc 0
22
Sc 1
24
Sc 2
35
Type
Other ingredients
Alog P
3.263
Chi 0
15.853
Chi 1
10.4904
Chi 2
9.80907
In Ch I
InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1
Mol Wt
301.2739999999999
Pmi X
135.994
Cas Id
134-01-0
Energy
38.43
Sc 3 C
9
Sc 3 P
47
Smiles
COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)Oc1(O[H])c([H])c([o+]c(c2c([H])c([H])c(O[H])c(OC([H])([H])[H])c2[H])c(O[H])c3[H])c3c(O[H])c1[H]
Zagreb
118
Chi 3 C
1.76794
Chi 3 P
8.29835
Chi V 0
11.5695
Chi V 1
6.38513
Chi V 2
4.72409
Kappa 1
16.8438
Kappa 2
6.85714
Kappa 3
3.44047
Mol Log P
3.211900000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
77.495
Chi 3 Ch
0
Dipole X
6.10289
Dipole Y
-0.0459
Dipole Z
0.00123
Iac Mean
1.48312
In Ch Ikey
XFDQJKDGGOEYPI-UHFFFAOYSA-O
Is Chiral
0
Ob Score
26.91526.91534826.91534804
Suppress
0
Tcm Name
诃子;没食子;平户杜鹃;挪威槭;辛夷;希腊杠柳;日本萍蓬草
Chi V 3 C
0.59256
Chi V 3 P
3.27261
Es Sum D O
0
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
1
Hbd Count
4
Iac Total
51.9094
Jurs Rasa
0.55482
Jurs Rncg
0.16208
Jurs Rncs
6.32133
Jurs Rpcg
0.7484
Jurs Rpcs
5.4528
Jurs Rpsa
0.44517
Jurs Sasa
473.188
Jurs Tasa
262.539
Jurs Tpsa
210.649
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
83.3955
Shadow Xz
38.5609
Shadow Yz
26.0509
Shadow Nu
4.0362
Tcm Name2
XIAN LAO GUAN CAO;HE ZI;Rhus sp;Epilobium sp;MO SHI ZI;Rhododendron spp;NUO WEI QI;Fuchsia sp;Cotinus sp;XIN YI;XI LA GANG LIU;RI BEN PING FENG CAO
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/6710.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
6.10306
Es Sum Aa N
0
Es Sum Aa O
5.572
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
39.026
Es Sum Ss O
5.019
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5816
Kappa 2 Am
5.45006
Kappa 3 Am
2.60172
Num Hdonors
4
Num Chains
6
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
8.276
Es Sum Aa Nh
0
Es Sum Aaa C
0.474
Es Sum Aas C
0.221
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
1.409
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-261.048
Jurs Dpsa 3
94.5556
Jurs Fnsa 1
0.77583
Jurs Fnsa 2
-1.7351
Jurs Fnsa 3
-0.16701
Jurs Fpsa 1
0.22416
Jurs Fpsa 2
0.40629
Jurs Fpsa 3
0.03282
Jurs Pnsa 1
367.118
Jurs Pnsa 2
-821.026
Jurs Pnsa 3
-79.0255
Jurs Ppsa 1
106.07
Jurs Ppsa 3
15.5302
Jurs Wnsa 1
173.716
Jurs Wnsa 2
-388.5
Jurs Wnsa 3
-37.3939
Jurs Wpsa 1
50.1912
Jurs Wpsa 3
7.34868
Num Pi Bonds
0
Tcm Name En
Medicine Terminalia ;AIeppo GaII (GaIIa HaIepensis);Norway Maple ;Lily Magnolia Buds;Grecian Silkvine;Japanese Cowlily*
Admet Psa 2 D
104.746
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
4
Es Count Ss O
1
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
6
Num H Donors
4
Admet Alog P98
3.173
Admet Ext Ppb
-0.589921
Drug Likeness
0.542
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
7
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
1
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
5
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.41755
Shadow Xyfrac
0.63707
Shadow Xzfrac
0.82608
Shadow Yzfrac
0.80324
Strain Energy
40.85
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
301.071
Molecular Sasa
475.535
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.7261
Shadow Ylength
9.53681
Shadow Zlength
3.40074
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O
Molecular Savol
424.254
Molecule Weight
301.29
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.96773
Admet Solubility
-3.336
Canonical Smiles
COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O
Herb Alias Names
CHEBI:75314peonidin cation2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triolpeonidin(1+)3,4',5,7-tetrahydroxy-3'-methoxyflavylium3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyryliumSCHEMBL20017CHEMBL1277324
Minimized Energy
-2.42
Molecular Weight
301.070
Molecular Volume
218.14
Molecular Weight
301.27 g/mol301.271
Num Macro Chains
0
Molecular Formula
C16H13O6+
Molecular Formula
C16H13O6C16H13O6+
Molecular Formula
C16H13O6+
Num Rotatable Bonds
2
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
2
Molecular Polar Sasa
181.427
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.75
Admet Ext Hepatotoxic
2.62992
Admet Unknown Alog P98
0
Molecular Surface Area
287.23
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
101.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.381
Admet Ext Ppb Applicability#Md
12.6941
Fda Maximum Daily Dose (Fdamdd)
0.859
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
21.2914
Admet Ext Ppb Applicability#Mdpvalue
0.015112
Molecular Fractional Polar Surface Area
0.353
Admet Ext Hepatotoxic Applicability#Md
13.1545
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.542