ITCMDBv1
IngredientID 29558

Petunidin-3-glucoside

C22H23ClO12

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Herb: 6Ingredient: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29558
Core Entity Id
36036
Source Entity Count
1
Preferred Name
Petunidin-3-glucoside
Name En
Pubchem Id
176449
Smiles Canonical
COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O
Molecular Formula
C22H23ClO12
Molecular Weight
479.4140
Inchikey
CCQDWIRWKWIUKK-QKYBYQKWSA-O
Inchi
InChI=1S/C22H22O12.ClH/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22;/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27);1H/t16-,18-,19+,20-,22-;/m1./s1
Isomeric Smiles
COC1=CC(=CC(=C1O)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
Ob Score
Mol Logp
-2.6054
Num H Donors
8
Num H Acceptors
11
Num Rotatable Bonds
5
Drug Likeness
0.1300
Polar Surface Area
200.8200
Molecular Volume
347.8000
Alogp
1.0920

Names

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

Name
Petunidin 3-O-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Petunidin 3-o-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Petunidin-3-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Petunidin-3-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Petunidin-3-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Petunidin-3-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Petunidin-3-o-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
黄栌枝叶; 白饭豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG LU ZHI YE; BAI FAN DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Smoketree Branch and Leaf; Kidney Bean
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6988-81-4
Role
alias
Source
HERB_v2
Preferred
No
Name
6988-81-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
71991-88-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
71991-88-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AA9G36JBHT
Role
alias
Source
HERB_v2
Preferred
No
Name
AA9G36JBHT
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:31985
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:31985
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1784264
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1784264
Role
alias
Source
HERB_v2
Preferred
No
Name
Petunidin 3-O-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Petunidin 3-O-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Petunidin 3-O-beta-glucopyranoside chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
Petunidin 3-O-beta-glucopyranoside chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Petunidin 3-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Petunidin 3-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Petunidin 3-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Petunidin 3-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Petunidin 3-monoglucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Petunidin 3-monoglucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Petunidin monoglucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Petunidin monoglucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Petunidin-3-O-glucoside chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
Petunidin-3-O-glucoside chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
petunidin 3-O-beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
petunidin-3-O-beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
petunidin-3-glucoside
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Petunidin 3-O-glucosidePetunidin-3-o-glucoside黄栌枝叶; 白饭豆HUANG LU ZHI YE; BAI FAN DOUCommon Smoketree Branch and Leaf; Kidney Bean(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol6988-81-471991-88-3AA9G36JBHTCHEBI:31985CHEMBL1784264Petunidin 3-O-beta-D-glucopyranosidePetunidin 3-O-beta-glucopyranoside chloridePetunidin 3-glucosidePetunidin 3-monoglucosidePetunidin monoglucosidePetunidin-3-O-glucoside chloridepetunidin 3-O-beta-D-glucosidepetunidin-3-O-beta-D-glucoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN039374HBIN039376HBIN039378
Npass
NPC161700NPC232080
Tcmid
170133617838935
Pub Chem
176449443651
Tcmbank
TCMBANKIN056918TCMBANKIN061744
Etcm Ingredient
Petunidin-3-glucoside
Itcmdb Generated
ITX-INGREDIENT-93847EB6D1EAITX-INGREDIENT-F0AE49CC81D0

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.11629
Jx
1.78072
Jy
1.90483
Bic
0.74735
Cic
0.97116
Phi
6.90924
Sic
0.8091
Log D
0.986
Sc 0
34
Sc 1
37
Sc 2
55
Alog P
1.092
Chi 0
24.7313
Chi 1
16.1375
Chi 2
15.0865
In Ch I
InChI=1S/C22H22O12.ClH/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22;/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27);1H/t16-,18-,19+,20-,22-;/m1./s1InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1
Mol Wt
479.4140000000002514.8670000000002
Pmi X
698.348
Energy
65.71
Sc 3 C
15
Sc 3 P
76
Smiles
COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)Oc1([H])c(OC([H])([H])[H])c(O[H])c(O[H])c([H])c1c2[o+]c(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
Zagreb
184
Chi 3 C
2.80204
Chi 3 P
13.5033
Chi V 0
17.6913
Chi V 1
10.0454
Chi V 2
7.67784
Kappa 1
27.046
Kappa 2
11.1709
Kappa 3
5.49584
Mol Log P
-2.6053999999999990.3906000000000006
Sc 3 Ch
0
Alog P Mr
111.62
Chi 3 Ch
0
Dipole X
23.5786
Dipole Y
11.1966
Dipole Z
-0.45785
Iac Mean
1.53167
In Ch Ikey
CCQDWIRWKWIUKK-QKYBYQKWSA-OHBKZHMZCXXQMOX-YATQZQGFSA-N
Is Chiral
0
Tcm Name
黄栌枝叶; 白饭豆
Chi V 3 C
1.05282
Chi V 3 P
5.44473
Es Sum D O
0
Es Sum T N
0
E Adj Equ
552.273
E Adj Mag
745.95
Hba Count
3
Hbd Count
8
Iac Total
87.3058
Jurs Rasa
0.46767
Jurs Rncg
0.08992
Jurs Rncs
4.39342
Jurs Rpcg
0.50389
Jurs Rpcs
3.56339
Jurs Rpsa
0.53232
Jurs Sasa
648.126
Jurs Tasa
303.115
Jurs Tpsa
345.011
Num Atoms
34
Num Bonds
37
Num Rings
4
Shadow Xy
127.569
Shadow Xz
51.1563
Shadow Yz
44.864
Shadow Nu
4.00725
Tcm Name2
HUANG LU ZHI YE; BAI FAN DOU
V Adj Equ
396.712
V Adj Mag
459.5
Mol2 Path
/TCM_database/2003_3d_all/6744.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
26.106
Es Sum Aa N
0
Es Sum Aa O
5.821
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
80.034
Es Sum Ss O
16.167
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
24.5319
Kappa 2 Am
9.57586
Kappa 3 Am
4.55985
Num Hdonors
8
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
6.006
Es Sum Aa Nh
0
Es Sum Aaa C
0.107
Es Sum Aas C
-2.003
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
1.261
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-272.176
Jurs Dpsa 3
154.088
Jurs Fnsa 1
0.70997
Jurs Fnsa 2
-3.10726
Jurs Fnsa 3
-0.19932
Jurs Fpsa 1
0.29002
Jurs Fpsa 2
0.78077
Jurs Fpsa 3
0.03842
Jurs Pnsa 1
460.151
Jurs Pnsa 2
-2013.89
Jurs Pnsa 3
-129.181
Jurs Ppsa 1
187.975
Jurs Ppsa 3
24.9068
Jurs Wnsa 1
298.236
Jurs Wnsa 2
-1305.26
Jurs Wnsa 3
-83.7254
Jurs Wpsa 1
121.831
Jurs Wpsa 3
16.1428
Num Pi Bonds
0
Tcm Name En
Common Smoketree Branch and Leaf; Kidney Bean
Admet Psa 2 D
205.868
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
8
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.678
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.886
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
8
Admet Alog P98
1.001
Admet Ext Ppb
-16.0244
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
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
11
Num Fragments
1
Num Hydrogens
23
Num Ring Bonds
23
Organic Count
34
Rad Of Gyration
3.63589
Shadow Xyfrac
0.54776
Shadow Xzfrac
0.75731
Shadow Yzfrac
0.77196
Strain Energy
55.77
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
479.119
Molecular Sasa
649.419
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.4526
Shadow Ylength
14.1551
Shadow Zlength
4.1057
Admet Bbb Level
4
Isomeric Smiles
COC1=CC(=CC(=C1O)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)OCOC1=CC(=CC(=C1O)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
574.393
Num Atom Classes
34
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.43343
Admet Solubility
-4.124
Canonical Smiles
COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)OCOC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O.[Cl-]
Herb Alias Names
Petunidin 3-glucosidePetunidin 3-O-glucoside71991-88-3CHEBI:31985Petunidin 3-O-beta-D-glucopyranoside(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triolpetunidin-3-monoglucosidepetunidin-3-O-beta-D-glucosideCHEMBL1784264
Minimized Energy
9.94
Molecular Weight
514.090
Molecular Volume
347.8
Molecular Weight
479.4 g/mol479.411
Num Macro Chains
0
Molecular Formula
C22H23ClO12
Molecular Formula
C22H23O12C22H23O12+
Molecular Formula
C22H23ClO12C22H23O12+
Num Rotatable Bonds
5
Num Aromatic Bonds
17
Num Aromatic Rings
3
Num Explicit Atoms
34
Num Explicit Bonds
37
Num Negative Atoms
0
Num Positive Atoms
1
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
5
Molecular Polar Sasa
335.495
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-1.864
Admet Ext Hepatotoxic
-0.375821
Admet Unknown Alog P98
0
Molecular Surface Area
442.65
Num Explicit Hydrogens
0
Num H Donors Lipinski
8
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
200.82
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.516
Admet Ext Ppb Applicability#Md
15.0198
Fda Maximum Daily Dose (Fdamdd)
0.116
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.6074
Admet Ext Ppb Applicability#Mdpvalue
0.000001
Molecular Fractional Polar Surface Area
0.453
Admet Ext Hepatotoxic Applicability#Md
15.2739
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.185