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Herb: 12Ingredient: 1Reference: 10Target: 12Links: 34
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15207
- Core Entity Id
- 20069
- Source Entity Count
- 1
- Preferred Name
- Corilagin
- Name En
- Pubchem Id
- 134692185
- Smiles Canonical
- O=Cc1cc(O)c(O)c(O)c1-c1cc(C(=O)OC[C@H]2O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](O)C[C@@H]2O)c(O)c(O)c1O
- Molecular Formula
- C27H22O18
- Molecular Weight
- 634.4550
- Inchikey
- TUSDEZXZIZRFGC-DMGSCOEISA-N
- Inchi
- InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1
- Isomeric Smiles
- C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O
- Cas Id
- 23094-69-1
- Ob Score
- 3.0137
- Mol Logp
- -0.2965
- Num H Donors
- 11
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.0980
- Polar Surface Area
- 301.4300
- Molecular Volume
- 441.7800
- Alogp
- 1.2460
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1- o -galloyl-3,6-( r )-hexahydroxydiphenoyl-beta- d-glucopyranose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-o -galloyl-3,6-( r )-hexahydroxydiphenoyl-beta-d-glucopyranose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-o -galloyl-3,6-( r )-hexahydroxydiphenoyl-beta-d-glucopyranose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Corilagin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Corilagin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Corilagin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
corilagin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
corilagin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
老鹳草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
老鹳草 Geranium wilfordii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Herba Geranii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
.beta.-D-Glucopyranose, cyclic 3,6-[(1R)-(4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] 1-(3,4,5-trihydroxybenzoate)
Role
alias
Source
TCMBank
Preferred
No
Name
23094-69-1
Role
alias
Source
HERB_v2
Preferred
No
Name
23094-69-1
Role
alias
Source
TCMBank
Preferred
No
Name
23094-69-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS-025842
Role
alias
Source
TCMBank
Preferred
No
Name
C10219
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3884
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3884
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL449392
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL449392
Role
alias
Source
itcmdb_public
Preferred
No
Name
Corilagin
Role
alias
Source
TCMBank
Preferred
No
Name
Corilagin,(S)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Corilagin,(S)
Role
alias
Source
HERB_v2
Preferred
No
Name
Corillagin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Corillagin
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00238565
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00238565
Role
alias
Source
itcmdb_public
Preferred
No
Name
NP-004255
Role
alias
Source
itcmdb_public
Preferred
No
Name
NP-004255
Role
alias
Source
HERB_v2
Preferred
No
Name
Quebracho
Role
alias
Source
HERB_v2
Preferred
No
Name
Quebracho
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranose, cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1- o -galloyl-3,6-( r )-hexahydroxydiphenoyl-beta- d-glucopyranose1-o -galloyl-3,6-( r )-hexahydroxydiphenoyl-beta-d-glucopyranose老鹳草老鹳草 Geranium wilfordiiHerba Geranii.beta.-D-Glucopyranose, cyclic 3,6-[(1R)-(4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] 1-(3,4,5-trihydroxybenzoate)23094-69-1AIDS-025842C10219CHEBI:3884CHEMBL449392Corilagin,(S)CorillaginMFCD00238565NP-004255Quebracho[(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoatebeta-D-Glucopyranose, cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), (R)-15.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
23094-69-1
Herb
HBIN002906HBIN021473
Tcmid
4055
Tcmsp
MOL005079
Sym Map
SMIT00224
Tcm Id
10441104421663954959731
Pub Chem
13469218573568
Tcmbank
TCMBANKIN018782TCMBANKIN036900
Etcm Ingredient
corilagin
Itcmdb Generated
ITX-INGREDIENT-EDA2F648F2B9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.85047
Jx
1.46856
Jy
1.57384
Bic
0.65454
Cic
1.60895
Phi
9.75104
Sic
0.70528
Log D
0.086
Sc 0
44
Sc 1
47
Sc 2
70
Type
Other ingredients
Alog P
1.246
Chi 0
32.6181
Chi 1
20.6529
Chi 2
19.5766
In Ch I
InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1
Mol Wt
634.4550000000007
Pmi X
720.984
Cas Id
23094-69-1
Energy
74.52
Sc 3 C
20
Sc 3 P
95
Smiles
c1(O[H])c(c(c(C([H])=O)c([H])c(O[H])c2O[H])c2O[H])c([H])c(C(OC([H])([H])[C@@]3([H])O[C@@]([H])(OC(c4c([H])c(O[H])c(O[H])c(O[H])c4[H])=O)[C@]([H])(O[H])C([H])([H])[C@]3([H])O[H])=O)c(O[H])c1O[H]
Zagreb
234
37 Flag
37
Chi 3 C
3.85455
Chi 3 P
17.4311
Chi V 0
21.9792
Chi V 1
12.3163
Chi V 2
9.47268
C Count
27
Kappa 1
36.8293
Kappa 2
15.48
Kappa 3
8.01373
Mol Log P
-0.2964999999999998
N Count
0
O Count
17
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
140.448
Chi 3 Ch
0
Dipole X
-9.06414
Dipole Y
-4.44866
Dipole Z
-0.76368
Iac Mean
1.5594
In Ch Ikey
TUSDEZXZIZRFGC-XIGLUPEJSA-N
Is Chiral
0
Ob Score
3.0137206923.0137213.014
Suppress
0
Tcm Name
老鹳草
Chi V 3 C
1.34849
Chi V 3 P
6.59085
Es Sum D O
36.887
Es Sum T N
0
E Adj Equ
752.622
E Adj Mag
998.1
Hba Count
6
Hbd Count
11
Iac Total
106.04
Jurs Rasa
0.32359
Jurs Rncg
0.06697
Jurs Rncs
2.87043
Jurs Rpcg
0.11399
Jurs Rpcs
0.93612
Jurs Rpsa
0.6764
Jurs Sasa
808.343
Jurs Tasa
261.573
Jurs Tpsa
546.77
Num Atoms
44
Num Bonds
47
Num Rings
4
Shadow Xy
164.334
Shadow Xz
70.6195
Shadow Yz
44.5274
Shadow Nu
5.21805
Tcm Name2
老鹳草 Geranium wilfordii
V Adj Equ
542.508
V Adj Mag
616.131
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/老鹳草/老鹳草 Geranium wilfordii/structure/3D/corilagin.mol2
Chi V 3 Ch
0
Dipole Mag
10.1258
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
109.944
Es Sum Ss O
15.393
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
33.012
Kappa 2 Am
12.9966
Kappa 3 Am
6.49287
Num Hdonors
11
Num Chains
17
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
2.905
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-12.492
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.113
Es Sum Dss C
-2.652
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
-397.748
Jurs Dpsa 3
207.432
Jurs Fnsa 1
0.74602
Jurs Fnsa 2
-4.34644
Jurs Fnsa 3
-0.22952
Jurs Fpsa 1
0.25397
Jurs Fpsa 2
0.65842
Jurs Fpsa 3
0.02709
Jurs Pnsa 1
603.046
Jurs Pnsa 2
-3513.41
Jurs Pnsa 3
-185.531
Jurs Ppsa 1
205.297
Jurs Ppsa 3
21.9014
Jurs Wnsa 1
487.468
Jurs Wnsa 2
-2840.04
Jurs Wnsa 3
-149.972
Jurs Wpsa 1
165.951
Jurs Wpsa 3
17.7038
Num Pi Bonds
0
Tcm Name En
Herba Geranii
Level1 Name
15.祛风湿药(23-26)
Level2 Name
1.祛风湿散寒药(13-13)
Admet Psa 2 D
307.663
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
11
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-1.276
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.327
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
17
Num H Donors
11
Admet Alog P98
1.246
Admet Ext Ppb
-7.52314
Drug Likeness
0.098
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
14
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
18
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
24
Organic Count
44
Rad Of Gyration
5.08935
Shadow Xyfrac
0.53907
Shadow Xzfrac
0.73823
Shadow Yzfrac
0.76218
Strain Energy
67.05
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
620.101
Molecular Sasa
785.691
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
22.3419
Shadow Ylength
13.6444
Shadow Zlength
4.28165
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
4
Isomeric Smiles
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O
Molecular Savol
702.434
Molecule Weight
634.49
Num Atom Classes
41
Num Bridge Bonds
0
Num H Acceptors
17
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.83729
Admet Solubility
-9.009
Canonical Smiles
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O
Minimized Energy
7.47
Molecular Weight
636.100
Molecular Volume
441.78
Molecular Weight
620.469634.45
Molecule Formula
C27H22O18
Num Macro Chains
0
Molecular Formula
C27H24O18
Molecular Formula
C27H22O18C27H24O17
Molecular Formula
C27H22O18
Num Rotatable Bonds
2
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
44
Num Explicit Bonds
47
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
4
Num Rotatable Bonds
9
Molecular Polar Sasa
505.778
Num Bridge Head Atoms
0
Num Chain Assemblies
15
Num Meso Stereo Atoms
0
Molecular Solubility
-0.617
Admet Ext Hepatotoxic
-2.10271
Admet Unknown Alog P98
0
Molecular Surface Area
558.67
Num Explicit Hydrogens
0
Num H Donors Lipinski
11
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
0
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
17
Molecular Polar Surface Area
301.43
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.643
Admet Ext Ppb Applicability#Md
17.0236
Fda Maximum Daily Dose (Fdamdd)
0.001
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
25.0118
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.539
Admet Ext Hepatotoxic Applicability#Md
10.8388
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.01022
Quantitative Estimate Of Drug Likeness（Qed）
0.090