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Herb: 8Ingredient: 1Reference: 1Target: 12Links: 21
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29284
- Core Entity Id
- 35735
- Source Entity Count
- 1
- Preferred Name
- Petunidin
- Name En
- Pubchem Id
- 441774
- Smiles Canonical
- COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O
- Molecular Formula
- C16H13O7+
- Molecular Weight
- 317.2730
- Inchikey
- AFOLOMGWVXKIQL-UHFFFAOYSA-O
- Inchi
- InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O
- Cas Id
- 1429-30-7
- Ob Score
- 30.0455
- Mol Logp
- 2.9175
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3640
- Polar Surface Area
- 121.6800
- Molecular Volume
- 202.3600
- Alogp
- 0.4240
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Petunidin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Peganidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Peganidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Peganidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Petunidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Petunidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Petunidin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Petunidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Petunidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
peganidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
苜蓿;蒲桃;紫蜂斗菜;蜂斗菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU XU;PU(2) TAO;ZI FENG DOU CAI;FENG DOU CAI;PU TAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Alfalfa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Benzopyrylium, 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Benzopyrylium, 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
13270-60-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
13270-60-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxy-5-methoxyphenyl)chromenylium-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxy-5-methoxyphenyl)chromenylium-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3',4',5,7-Pentahydroxy-5'-methoxyflavylium acid anion
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3',4',5,7-Pentahydroxy-5'-methoxyflavylium acid anion
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3',4',5,7-pentahydroxy-5'-methoxyflavylium
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3',4',5,7-pentahydroxy-5'-methoxyflavylium
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:75318
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:75318
Role
alias
Source
HERB_v2
Preferred
No
Name
LK98300000
Role
alias
Source
itcmdb_public
Preferred
No
Name
LK98300000
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12010363
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12010363
Role
alias
Source
SymMap_v2
Preferred
No
Name
NIOSH/LK9830000
Role
alias
Source
itcmdb_public
Preferred
No
Name
NIOSH/LK9830000
Role
alias
Source
HERB_v2
Preferred
No
Name
Petunidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Petunidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Petunidin 3-(2-xylosylglucoside)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Petunidin 3-(2-xylosylglucoside)
Role
alias
Source
TCMBank
Preferred
No
Name
Petunidin 3-O-beta-D-sambubioside
Role
alias
Source
SymMap_v2
Preferred
No
Name
Petunidin 3-O-beta-D-sambubioside
Role
alias
Source
TCMBank
Preferred
No
Name
Petunidin 3-sambubioside
Role
alias
Source
SymMap_v2
Preferred
No
Name
Petunidin 3-sambubioside
Role
alias
Source
TCMBank
Preferred
No
Name
Petunidol anion
Role
alias
Source
HERB_v2
Preferred
No
Name
Petunidol anion
Role
alias
Source
itcmdb_public
Preferred
No
Name
petunidin
Role
alias
Source
TCMBank
Preferred
No
Name
petunidin 3-rhamnoglucoside_qt
Role
alias
Source
TCMBank
Preferred
No
Name
3,3',4',5,7-pentahydroxy-5'-methoxyflavylium(1+)
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Peganidin苜蓿;蒲桃;紫蜂斗菜;蜂斗菜MU XU;PU(2) TAO;ZI FENG DOU CAI;FENG DOU CAI;PU TAOAlfalfa1-Benzopyrylium, 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-13270-60-52-(3,4-dihydroxy-5-methoxyphenyl)chromenylium-3,5,7-triol3,3',4',5,7-Pentahydroxy-5'-methoxyflavylium acid anion3,3',4',5,7-pentahydroxy-5'-methoxyflavyliumCHEBI:75318LK98300000LMPK12010363NIOSH/LK9830000Petunidin 3-(2-xylosylglucoside)Petunidin 3-O-beta-D-sambubiosidePetunidin 3-sambubiosidePetunidol anionpetunidin 3-rhamnoglucoside_qt3,3',4',5,7-pentahydroxy-5'-methoxyflavylium(1+)
Cross References
Trusted external identifiers retained for this final record.
Cas
1429-30-713270-60-5
Herb
HBIN039053HBIN039372HBIN007087
Npass
NPC288241
Tcmid
1701025365
Tcmsp
MOL000490
Sym Map
SMIT00401
Tcm Id
18604234938378
Pub Chem
44177473386
Tcmbank
TCMBANKIN000102TCMBANKIN042909TCMBANKIN053546TCMBANKIN011677
Etcm Ingredient
PeganidinPetunidin
Itcmdb Generated
ITX-INGREDIENT-16797C2A1D22ITX-INGREDIENT-33436DB75FD8ITX-INGREDIENT-7ACC1753445F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.518373.83659
Jx
2.004612.18847
Jy
2.080582.31052
Bic
0.694490.82616
Cic
0.333331.00519
Phi
2.668683.82182
Sic
0.777780.92006
Log D
0.3033.009
Sc 0
1823
Sc 1
2025
Sc 2
2937
Type
Other ingredients
Alog P
0.4243.022
Chi 0
12.698316.7233
Chi 1
10.90118.6647
Chi 2
10.32658.11983
In Ch I
InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1
Mol Wt
317.273
Pmi X
142.308161.747
Energy
38.5838.82
Sc 3 C
107
Sc 3 P
4050
Smiles
COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OCOC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)Oc1([H])c(O[H])c(c([H])c(O[H])c(c2c([H])c(O[H])c(O[H])c(OC([H])([H])[H])c2[H])[o+]3)c3c([H])c1O[H]
Zagreb
12498
Chi 3 C
1.354941.96039
Chi 3 P
6.622428.81648
Chi V 0
10.335311.9393
Chi V 1
6.26826.5254
Chi V 2
4.883714.93476
Kappa 1
13.00517.8112
Kappa 2
5.174797.08692
Kappa 3
2.43.51999
Mol Log P
2.917500000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
72.60179.189
Chi 3 Ch
0
Dipole X
1.742676.02103
Dipole Y
-2.84056.37607
Dipole Z
-0.695450.00065
Iac Mean
1.511.51972
In Ch Ikey
AFOLOMGWVXKIQL-UHFFFAOYSA-O
Is Chiral
0
Ob Score
30.04553930.0455390430.046
Suppress
0
Tcm Name
苜蓿;蒲桃;紫蜂斗菜;蜂斗菜
Admet Bbb
-0.858
Chi V 3 C
0.623470.64847
Chi V 3 P
3.367633.57864
Es Sum D O
011.451
Es Sum T N
0
E Adj Equ
238.874327.965
E Adj Mag
339.763459.5
Hba Count
12
Hbd Count
15
Iac Total
51.670854.3601
Jurs Rasa
0.482560.76679
Jurs Rncg
0.143240.27253
Jurs Rncs
13.43254.32832
Jurs Rpcg
0.267720.69548
Jurs Rpcs
1.357925.66338
Jurs Rpsa
0.23320.51743
Jurs Sasa
410.106479.988
Jurs Tasa
231.624314.467
Jurs Tpsa
248.36595.6389
Num Atoms
1823
Num Bonds
2025
Num Rings
3
Shadow Xy
67.595386.6973
Shadow Xz
34.931738.8852
Shadow Yz
24.958536.4385
Shadow Nu
2.332064.07374
Tcm Name2
MU XU;PU(2) TAO;ZI FENG DOU CAI;FENG DOU CAI;PU TAO
V Adj Equ
174.706238.776
V Adj Mag
212.877282.193
Mol2 Path
/TCM_database/2003_3d_all/6668.mol2/TCM_database/2003_3d_all/6742.mol2
Reference
66, 658
Chi V 3 Ch
0
Dipole Mag
3.404258.76967
Es Sum Aa N
0
Es Sum Aa O
05.516
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
04.589
Es Sum S Oh
48.8139.968
Es Sum Ss O
04.94
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.412615.5036
Kappa 2 Am
4.209045.66979
Kappa 3 Am
1.860112.68287
Num Hdonors
5
Num Chains
37
Num Rings3
0
Num Rings4
0
Num Rings5
01
Num Rings6
23
Num Rings7
0
Num Rings8
0
Es Count D O
01
Es Count T N
0
Es Sum Aa Ch
06.202
Es Sum Aa Nh
0
Es Sum Aaa C
00.334
Es Sum Aas C
-1.4510
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
07.835
Es Sum Dss C
03.06
Es Sum S Ch3
1.3111.6
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
02.077
Jurs Dpsa 1
-239.589-264.202
Jurs Dpsa 3
107.86644.7478
Jurs Fnsa 1
0.775210.7921
Jurs Fnsa 2
-1.13176-1.96161
Jurs Fnsa 3
-0.09724-0.18857
Jurs Fpsa 1
0.207890.22478
Jurs Fpsa 2
0.104620.43842
Jurs Fpsa 3
0.011870.03616
Jurs Pnsa 1
324.847372.095
Jurs Pnsa 2
-464.138-941.547
Jurs Pnsa 3
-39.8772-90.5084
Jurs Ppsa 1
107.89385.2588
Jurs Ppsa 3
17.35774.87061
Jurs Wnsa 1
133.222178.601
Jurs Wnsa 2
-190.346-451.932
Jurs Wnsa 3
-16.3539-43.443
Jurs Wpsa 1
34.965151.7876
Jurs Wpsa 3
1.997478.33151
Num Pi Bonds
0
Tcm Name En
Alfalfa
Admet Psa 2 D
125.56152.792
Es Count Aa N
0
Es Count Aa O
01
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
01
Es Count S Oh
15
Es Count Ss O
01
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
01.894
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.6450
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
47
Num H Donors
15
Admet Alog P98
0.4252.931
Admet Ext Ppb
-1.05228-1.36193
Drug Likeness
0.364
Es Count Aa Ch
05
Es Count Aa Nh
0
Es Count Aaa C
02
Es Count Aas C
08
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
04
Es Count Dss C
04
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
01
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
1316
Num Ring Bonds
1517
Organic Count
1823
Rad Of Gyration
2.591943.58649
Shadow Xyfrac
0.601040.67933
Shadow Xzfrac
0.724350.82539
Shadow Yzfrac
0.703780.79669
Strain Energy
11.0741.46
Es Count Ss Ch2
03
Es Count Ss Nh2
0
Es Count Sss Ch
02
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
244.121317.066
Molecular Sasa
428.873485.17
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.234713.8535
Shadow Ylength
10.98839.21225
Shadow Zlength
3.400664.71182
Admet Bbb Level
34
Isomeric Smiles
COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O
Molecular Savol
376.815433.386
Molecule Weight
317.29
Num Atom Classes
1823
Num Bridge Bonds
0
Num H Acceptors
46
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.82393-4.53291
Admet Solubility
-1.505-3.266
Canonical Smiles
COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O
Herb Alias Names
Petunidin13270-60-5Petunidol anion2-(3,4-dihydroxy-5-methoxyphenyl)chromenylium-3,5,7-triolNIOSH/LK9830000CHEBI:753181-Benzopyrylium, 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-LK983000003,3',4',5,7-Pentahydroxy-5'-methoxyflavylium acid anion3,3',4',5,7-pentahydroxy-5'-methoxyflavylium
Minimized Energy
-2.6427.51
Molecular Weight
244.120317.070
Molecular Volume
202.36227.4
Molecular Weight
244.289317.27317.27 g/mol
Molecule Formula
C16H13O7+
Num Macro Chains
0
Molecular Formula
C14H16N2O2C16H13O7+
Molecular Formula
C16H13O7C16H13O7+
Molecular Formula
C16H13O7+
Num Rotatable Bonds
2
Num Aromatic Bonds
017
Num Aromatic Rings
03
Num Explicit Atoms
1823
Num Explicit Bonds
2025
Num Negative Atoms
0
Num Positive Atoms
01
Num Macro Residues
0
Num Ring Assemblies
12
Num Rotatable Bonds
2
Molecular Polar Sasa
216.92983.3077
Num Bridge Head Atoms
0
Num Chain Assemblies
27
Num Meso Stereo Atoms
0
Molecular Solubility
-1.632-2.123
Admet Ext Hepatotoxic
-5.257593.1209
Admet Unknown Alog P98
0
Molecular Surface Area
247.7298.53
Num Explicit Hydrogens
0
Num H Donors Lipinski
15
Num Pseudo Stereo Atoms
0
Admet Absorption Level
01
Admet Solubility Level
34
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
47
Molecular Polar Surface Area
121.6852.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.1940.447
Admet Ext Ppb Applicability#Md
12.062313.2118
Fda Maximum Daily Dose (Fdamdd)
0.7140.904
Admet Ext Hepatotoxic#Prediction
01
Admet Ext Cyp2 D6 Applicability#Md
12.682418.0239
Admet Ext Ppb Applicability#Mdpvalue
0.002650.082225
Molecular Fractional Polar Surface Area
0.2130.407
Admet Ext Hepatotoxic Applicability#Md
11.098513.836
Admet Ext Cyp2 D6 Applicability#Mdpvalue
00.00064
Admet Ext Hepatotoxic Applicability#Mdpvalue
00.004509
Quantitative Estimate Of Drug Likeness（Qed）
0.3640.784