ITCMDBv1
IngredientID 1230

Strictinin

C14H10O10

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Herb: 12Ingredient: 1Target: 17Links: 34
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1230
Core Entity Id
4561
Source Entity Count
1
Preferred Name
Strictinin
Name En
Pubchem Id
10315050
Smiles Canonical
O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1
Molecular Formula
C14H10O10
Molecular Weight
338.2240
Inchikey
FYIJLTSMNXUNLT-CXQFPWCTSA-N
Inchi
InChI=1S/C14H10O10/c15-5-1-3(13(21)22)7(11(19)9(5)17)8-4(14(23)24)2-6(16)10(18)12(8)20/h1-2,15-20H,(H,21,22)(H,23,24)
Isomeric Smiles
C1=C(C(=C(C(=C1O)O)O)C2=C(C(=C(C=C2C(=O)O)O)O)O)C(=O)O
Cas Id
517-46-4
Ob Score
12.9300
Mol Logp
-0.2965
Num H Donors
11
Num H Acceptors
18
Num Rotatable Bonds
2
Drug Likeness
0.0980
Polar Surface Area
310.6600
Molecular Volume
441.7800
Alogp
1.1270

Names

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

Name
2-(6-Carboxy-2,3,4-Trihydroxyphenyl)-3,4,5-Trihydroxybenzoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-(6-Carboxy-2,3,4-Trihydroxyphenyl)-3,4,5-Trihydroxybenzoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-(6-carboxy-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(6-carboxy-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-(6-carboxy-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(6-carboxy-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Strictinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Strictinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Strictinin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Strictinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
strictinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
核桃仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Juglans regia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo(17.4.0.02,7.010,15)tricosa-1(23),2,4,6,19,21-hexaen-13-yl) 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-Octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo(17.4.0.0,.0,)tricosa-1(23),2,4,6,19,21-hexaen-13-yl 3,4,5-trihydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-Octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo(17.4.0.0,.0,)tricosa-1(23),2,4,6,19,21-hexaen-13-yl 3,4,5-trihydroxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(6-carboxy-2,3,4-trihydroxy-phenyl)-3,4,5-trihydroxy-benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4,4',5,5',6,6'-hexahydroxydiphenic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4',5,5',6,6'-hexahydroxydiphenic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
517-46-4
Role
alias
Source
HERB_v2
Preferred
No
Name
517-46-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50595332
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50595332
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL504212
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL504212
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5179584
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5179584
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901029565
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901029565
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucopyranose, cyclic 4,6-(4,4',5,5',6,6'-hexahydroxydiphenate) 1-gallate, beta-D-
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucopyranose, cyclic 4,6-(4,4',5,5',6,6'-hexahydroxydiphenate) 1-gallate, beta-D-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexahydroxydiphenic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexahydroxydiphenic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q5748807
Role
alias
Source
HERB_v2
Preferred
No
Name
Q5748807
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL26093001
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL26093001
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL674849
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL674849
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranose, cyclic 4,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereooisomer
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranose, cyclic 4,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereooisomer
Role
alias
Source
HERB_v2
Preferred
No
Name
strictinin
Role
alias
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
丁香; 白芍; 赤杨; 胡桃仁; 番石榴叶; 化香树叶; 玫瑰花; 芭乐叶; 板栗
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DING XIANG; BAI SHAO; CHI YANG; HU TAO REN; FAN SHI LIU YE; HUA XIANG SHU YE; MEI GUI HUA; BAN LI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ciove; Common Peony; Japanese Alder; English Walnut Seed; Guava Leaf ; Dyetree Leaf; Rugose Rose Flower; Chinese Chestnut
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-(6-Carboxy-2,3,4-Trihydroxyphenyl)-3,4,5-Trihydroxybenzoic Acid核桃仁Juglans regia((10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo(17.4.0.02,7.010,15)tricosa-1(23),2,4,6,19,21-hexaen-13-yl) 3,4,5-trihydroxybenzoate(10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-Octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo(17.4.0.0,.0,)tricosa-1(23),2,4,6,19,21-hexaen-13-yl 3,4,5-trihydroxybenzoic acid2-(6-carboxy-2,3,4-trihydroxy-phenyl)-3,4,5-trihydroxy-benzoic acid4,4',5,5',6,6'-hexahydroxydiphenic acid517-46-4BDBM50595332CHEMBL504212CHEMBL5179584DTXSID901029565Glucopyranose, cyclic 4,6-(4,4',5,5',6,6'-hexahydroxydiphenate) 1-gallate, beta-D-Hexahydroxydiphenic acidQ5748807SCHEMBL26093001SCHEMBL674849[(10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 3,4,5-trihydroxybenzoatebeta-D-Glucopyranose, cyclic 4,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereooisomer13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal丁香; 白芍; 赤杨; 胡桃仁; 番石榴叶; 化香树叶; 玫瑰花; 芭乐叶; 板栗DING XIANG; BAI SHAO; CHI YANG; HU TAO REN; FAN SHI LIU YE; HUA XIANG SHU YE; MEI GUI HUA; BAN LICiove; Common Peony; Japanese Alder; English Walnut Seed; Guava Leaf ; Dyetree Leaf; Rugose Rose Flower; Chinese Chestnut

Cross References

Trusted external identifiers retained for this final record.

Cas
517-46-4
Hit
C0619
Herb
HBIN004867HBIN044976
Npass
NPC291957
Tcmid
20373
Tcmsp
MOL006179MOL010712
Sym Map
SMIT00789SMIT07836
Tcm Id
23969
Pub Chem
1031505073330
Tcmbank
TCMBANKIN023059TCMBANKIN041246TCMBANKIN057311
Etcm Ingredient
2-(6-carboxy-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoic acidStrictinin
Itcmdb Generated
ITX-INGREDIENT-56325E8A1C06ITX-INGREDIENT-6197E4509A7F

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.76632
Jx
1.48339
Jy
1.59615
Bic
0.63505
Cic
1.72552
Phi
8.73593
Sic
0.6858
Log D
-0.635
Sc 0
45
Sc 1
49
Sc 2
75
Type
Other ingredients
Alog P
1.127
Chi 0
33.0657
Chi 1
21.1149
Chi 2
20.5086
In Ch I
InChI=1S/C14H10O10/c15-5-1-3(13(21)22)7(11(19)9(5)17)8-4(14(23)24)2-6(16)10(18)12(8)20/h1-2,15-20H,(H,21,22)(H,23,24)InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)21(37)23-13(43-27)5-42-25(40)7-3-11(30)17(33)19(35)14(7)15-8(26(41)44-23)4-12(31)18(34)20(15)36/h1-4,13,21-23,27-38H,5H2/t13-,21-,22-,23-,27+/m1/s1
Mol Wt
338.224634.4550000000007
Pmi X
617.678
Cas Id
517-46-4
Energy
176.18
Sc 3 C
22
Sc 3 P
105
Smiles
c1(O[H])c(O[H])c([H])c(C(=O)OC([H])([H])[C@@]([H])(O[C@@]([H])(OC(=O)c2c([H])c(O[H])c(O[H])c(O[H])c2[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]3([H])OC(=O)c(c([H])c(O[H])c(O[H])c4O[H])c45)c5c1O[H]
Zagreb
248
37 Flag
37
Chi 3 C
4.12753
Chi 3 P
18.5705
Chi V 0
22.1804
Chi V 1
12.5361
Chi V 2
9.79184
C Count
27
Kappa 1
36.2849
Kappa 2
14.4633
Kappa 3
7.03999
Mol Log P
-0.29649999999999980.9836000000000005
N Count
0
O Count
18
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
138.221
Chi 3 Ch
0
Dipole X
-2.19482
Dipole Y
-2.10963
Dipole Z
0.9752
Iac Mean
1.56537
In Ch Ikey
FYIJLTSMNXUNLT-CXQFPWCTSA-NMFTSECOLKFLUSD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
12.9312.9303416512.93034215.20582515.2058254215.206
Suppress
0
Tcm Name
核桃仁
Chi V 3 C
1.41785
Chi V 3 P
6.98916
Es Sum D O
39.263
Es Sum T N
0
E Adj Equ
809.589
E Adj Mag
1084.32
Hba Count
7
Hbd Count
11
Iac Total
104.88
Jurs Rasa
0.29088
Jurs Rncg
0.06387
Jurs Rncs
1.82062
Jurs Rpcg
0.10081
Jurs Rpcs
0.82788
Jurs Rpsa
0.70911
Jurs Sasa
781.323
Jurs Tasa
227.276
Jurs Tpsa
554.047
Num Atoms
45
Num Bonds
49
Num Rings
5
Shadow Xy
159.38
Shadow Xz
75.3581
Shadow Yz
47.2252
Shadow Nu
4.27649
Tcm Name2
DING XIANG; BAI SHAO; CHI YANG; HU TAO REN; FAN SHI LIU YE; HUA XIANG SHU YE; MEI GUI HUA; BAN LI
V Adj Equ
566.068
V Adj Mag
648.242
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/核桃仁/Structure/strictinin.mol2
Reference
900
Chi V 3 Ch
0
Dipole Mag
3.19667
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
112.153
Es Sum Ss O
20.917
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
32.463
Kappa 2 Am
12.1097
Kappa 3 Am
5.68513
Num Hdonors
118
Num Chains
15
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
2.51
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-13.96
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-4.312
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
-424.347
Jurs Dpsa 3
207.01
Jurs Fnsa 1
0.77155
Jurs Fnsa 2
-4.67848
Jurs Fnsa 3
-0.23498
Jurs Fpsa 1
0.22844
Jurs Fpsa 2
0.6692
Jurs Fpsa 3
0.02997
Jurs Pnsa 1
602.835
Jurs Pnsa 2
-3655.4
Jurs Pnsa 3
-183.588
Jurs Ppsa 1
178.488
Jurs Ppsa 3
23.4215
Jurs Wnsa 1
471.009
Jurs Wnsa 2
-2856.05
Jurs Wnsa 3
-143.442
Jurs Wpsa 1
139.457
Jurs Wpsa 3
18.2998
Num Pi Bonds
0
Tcm Name En
Juglans regia
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Admet Psa 2 D
316.593
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.949
Es Sum Ss Nh2
0
Es Sum Sss Ch
-10.126
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
18
Num H Donors
11
Admet Alog P98
1.127
Admet Ext Ppb
-8.37869
Drug Likeness
0.0980.373
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
0
Es Count Dss C
3
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
188
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
32
Organic Count
45
Rad Of Gyration
5.53484
Shadow Xyfrac
0.5606
Shadow Xzfrac
0.69088
Shadow Yzfrac
0.71037
Strain Energy
133.81
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
634.081
Molecular Sasa
771.046
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
21.5977
Shadow Ylength
13.1634
Shadow Zlength
5.05031
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=C(C(=C(C(=C1O)O)O)C2=C(C(=C(C=C2C(=O)O)O)O)O)C(=O)OC1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O
Molecular Savol
690.643
Molecule Weight
338.24634.49
Num Atom Classes
42
Num Bridge Bonds
0
Num H Acceptors
18
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.27155
Admet Solubility
-10.954
Canonical Smiles
C1=C(C(=C(C(=C1O)O)O)C2=C(C(=C(C=C2C(=O)O)O)O)O)C(=O)OC1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O
Herb Alias Names
Hexahydroxydiphenic acidCHEMBL5179584SCHEMBL674849DTXSID901029565BDBM505953324,4',5,5',6,6'-hexahydroxydiphenic acidQ5748807
Minimized Energy
42.37
Molecular Weight
338.030634.080
Molecular Volume
441.78
Molecular Weight
634.45634.453
Molecule Formula
C27H22O18
Num Macro Chains
0
Molecular Formula
C14H10O10C27H22O18
Molecular Formula
C27H22O18
Molecular Formula
C14H10O10C27H22O18
Num Rotatable Bonds
23
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
45
Num Explicit Bonds
49
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
511.809
Num Bridge Head Atoms
0
Num Chain Assemblies
14
Num Meso Stereo Atoms
0
Molecular Solubility
-0.25
Admet Ext Hepatotoxic
1.27897
Admet Unknown Alog P98
0
Molecular Surface Area
550.07
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
18
Molecular Polar Surface Area
310.66
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.663
Admet Ext Ppb Applicability#Md
15.8946
Fda Maximum Daily Dose (Fdamdd)
0.0040.007
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
23.018
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.564
Admet Ext Hepatotoxic Applicability#Md
11.0544
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.005206
Quantitative Estimate Of Drug Likeness（Qed）
0.0980.373