ITCMDBv1
IngredientID 18023

Glucofrangulin

C21H20O10

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Herb: 8Ingredient: 1Target: 12Links: 20
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18023
Core Entity Id
23209
Source Entity Count
1
Preferred Name
Glucofrangulin
Name En
Pubchem Id
318730
Smiles Canonical
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
Molecular Formula
C21H20O10
Molecular Weight
432.3810
Inchikey
HSWIRQIYASIOBE-UHFFFAOYSA-N
Inchi
InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3
Isomeric Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O
Cas Id
518-82-1
Ob Score
10.3536
Mol Logp
-0.6397
Num H Donors
6
Num H Acceptors
10
Num Rotatable Bonds
3
Drug Likeness
0.3120
Polar Surface Area
173.9800
Molecular Volume
317.9600
Alogp
0.2070

Names

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

Name
Emodin-8-Beta-Dglucoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Emodin-8-Beta-Dglucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Emodin-8-beta-dglucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Emodin-8-ο-beta-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glucofrangulin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glucofrangulin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glucofrangulin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
emodin-8-beta-D-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
emodin-8-beta-D-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
glucofrangulin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
决明子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
羊蹄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
虎杖
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Rumex japonicus
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
小决明
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cassia Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Polygonum cuspidatum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
YANG TI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,6-dihydroxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-dihydroxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
52731-38-1
Role
alias
Source
HERB_v2
Preferred
No
Name
52731-38-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:182887
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:182887
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60945988
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60945988
Role
alias
Source
itcmdb_public
Preferred
No
Name
EMODIN, L-B-D-GLUCOPYRANOSIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
EMODIN, L-B-D-GLUCOPYRANOSIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
Emodin 8-beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Emodin 8-beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Emodin 8-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Emodin 8-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucofrangulin
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucofrangulin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucopyranoside, 3,8-dihydroxy-6-methyl-1-anthraquinonyl, .beta.-D-
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucopyranoside, 3,8-dihydroxy-6-methyl-1-anthraquinonyl, .beta.-D-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC257449
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC257449
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Emodin-8-Beta-DglucosideEmodin-8-ο-beta-d-glucosideemodin-8-beta-D-glucoside决明子羊蹄虎杖Rumex japonicus小决明Cassia SeedPolygonum cuspidatumYANG TI1,6-dihydroxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione52731-38-1CHEBI:182887DTXSID60945988EMODIN, L-B-D-GLUCOPYRANOSIDEEmodin 8-beta-D-glucosideEmodin 8-glucosideGlucopyranoside, 3,8-dihydroxy-6-methyl-1-anthraquinonyl, .beta.-D-NSC2574492.清热药(64-64)7.止血药(25-26)heat-clearing medicinalhemostatic medicinal1.凉血止血药(8-9)1.清热泻火药(13-13)2.清热燥湿药(10-10)blood-cooling hemostatic medicinalheat-clearing and dampness-drying medicinalheat-clearing and fire-purging medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
518-82-152731-38-1
Herb
HBIN025041HBIN025047HBIN025051HBIN028022
Npass
NPC112504NPC271385
Tcmid
401786775
Tcmsp
MOL000472MOL001829MOL006479MOL010249
Sym Map
SMIT00049SMIT04183SMIT08089
Tcm Id
104911049210493104941049510551105521055310554105551283312834128351283612837128381283912840128411284212843137961379714254149021490315266153771537815379156601566115662156631566415665156661566715693156941812618127181281812918130181311813218133181341998919990225234633
Pub Chem
318730
Tcmbank
TCMBANKIN006204TCMBANKIN045777TCMBANKIN054361TCMBANKIN059928
Etcm Ingredient
emodin-8-beta-D-glucosideemodin-8-beta-dglucosideglucofrangulin
Itcmdb Generated
ITX-INGREDIENT-3E500CD9DC37ITX-INGREDIENT-8E91382AB4C1ITX-INGREDIENT-9A4E3E82770BITX-INGREDIENT-E66AFD6044C4ITX-INGREDIENT-F22748BDAE18

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.848883.89031
Jx
1.719711.76531
Jy
1.817761.87601
Bic
0.713770.71694
Cic
1.105311.10968
Phi
5.497036.92861
Sic
0.776890.77806
Log D
-0.2280.204
Sc 0
3132
Sc 1
34
Sc 2
5052
Type
Other ingredients
Alog P
0.2070.638
Chi 0
22.6123.7398
Chi 1
14.633115.0607
Chi 2
14.068314.1031
In Ch I
InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3
Mol Wt
432.3810000000001
Pmi X
286.393290.841306.301
Cas Id
518-82-1
Energy
29.2430.8240.78
Sc 3 C
1415
Sc 3 P
6874
Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)Oc1(O[H])c([H])c(OOC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])=O)c(C(=O)c(c(O[H])c([H])c(C([H])([H])[H])c2[H])c2C3=O)c3c1[H]c1([H])c(O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])O[C@]2([H])C([H])([H])O[H])c(C(=O)c(c(O[H])c([H])c(C([H])([H])[H])c3[H])c3C4=O)c4c([H])c1O[H]c1([H])c(O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])c(C(=O)c(c(c([H])c(c3[H])C([H])([H])[H])O[H])c3C4=O)c4c([H])c1O[H]
Zagreb
168172
37 Flag
37
Chi 3 C
2.715312.76969
Chi 3 P
12.086312.4647
Chi V 0
16.219516.6278
Chi V 1
9.33449.4085
Chi V 2
7.274387.54645
C Count
21
Kappa 1
24.134926.6021
Kappa 2
11.169.33062
Kappa 3
4.29515.64446
Mol Log P
-0.6396800000000005
N Count
0
O Count
1011
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
103.705106.747
Chi 3 Ch
0
Dipole X
-0.41811-8.2122-8.73631
Dipole Y
1.803471.828969.96015
Dipole Z
-0.220270.035862.66578
Iac Mean
1.517591.53253
In Ch Ikey
HSWIRQIYASIOBE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
10.3535670410.35424.3983248.504582538.5045838.505
Suppress
0
Tcm Name
决明子羊蹄虎杖
Chi V 3 C
1.099681.14605
Chi V 3 P
4.913165.38375
Es Sum D O
26.16636.353
Es Sum T N
0
E Adj Equ
490.948504.426
E Adj Mag
664.386696.846
Hba Count
45
Hbd Count
6
Iac Total
77.397279.6919
Jurs Rasa
0.473540.478360.48454
Jurs Rncg
0.103350.1067
Jurs Rncs
3.841474.053275.35061
Jurs Rpcg
0.12280.12588
Jurs Rpcs
0.912140.919470.94254
Jurs Rpsa
0.515450.521630.52645
Jurs Sasa
583.694590.625647.027
Jurs Tasa
279.687282.827309.517
Jurs Tpsa
300.866310.938337.51
Num Atoms
3132
Num Bonds
34
Num Rings
34
Shadow Xy
114.225115.433118.43
Shadow Xz
55.843656.390769.8149
Shadow Yz
34.6935.821937.9423
Shadow Nu
3.79084.012574.24074
Tcm Name2
Rumex japonicus小决明
V Adj Equ
354.371360.824
V Adj Mag
413.947
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/决明子/小决明/structure/emodin-8-beta-Dglucoside.mol2/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/虎杖/structure/emodin-8-beta-D-glucoside.mol2/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/羊蹄/Rumex japonicus/Structure/emodin-8-beta-D-glucoside.mol2
Chi V 3 Ch
0
Dipole Mag
10.31928.416288.92058
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
58.48959.751
Es Sum Ss O
10.8029.75
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.68323.786
Kappa 2 Am
7.859089.32125
Kappa 3 Am
3.485714.53395
Num Hdonors
6
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
34
Num Rings7
0
Num Rings8
0
Es Count D O
23
Es Count T N
0
Es Sum Aa Ch
4.7574.868
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.312-1.496
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
-0.0340
Es Sum Dss C
-1.376-1.411
Es Sum S Ch3
1.6271.642
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-316.136-317.049-325.43
Jurs Dpsa 3
127.314130.497140.697
Jurs Fnsa 1
0.744290.771580.77549
Jurs Fnsa 2
-2.79229-2.84579-2.8602
Jurs Fnsa 3
-0.19059-0.19429-0.19729
Jurs Fpsa 1
0.22450.228410.2557
Jurs Fpsa 2
0.355420.36160.41521
Jurs Fpsa 3
0.023650.023820.02686
Jurs Pnsa 1
450.371458.028481.582
Jurs Pnsa 2
-1661.06-1689.3-1806.68
Jurs Pnsa 3
-113.405-116.524-123.312
Jurs Ppsa 1
132.598133.322165.445
Jurs Ppsa 3
13.90913.972817.3856
Jurs Wnsa 1
262.879270.523311.597
Jurs Wnsa 2
-1168.97-969.552-997.745
Jurs Wnsa 3
-66.1935-68.8219-79.7861
Jurs Wpsa 1
107.04877.819578.3157
Jurs Wpsa 3
11.24898.118578.25272
Num Pi Bonds
0
Tcm Name En
Cassia SeedPolygonum cuspidatumYANG TI
Level1 Name
2.清热药(64-64)7.止血药(25-26)
Level2 Name
1.凉血止血药(8-9)1.清热泻火药(13-13)2.清热燥湿药(10-10)
Admet Psa 2 D
177.354194.655
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
6
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.694-0.795
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.746-8.02
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1011
Num H Donors
6
Admet Alog P98
0.6381.162
Admet Ext Ppb
-18.878-8.30428
Drug Likeness
0.312
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
01
Es Count Dss C
2
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
10
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
1622
Organic Count
3132
Rad Of Gyration
3.52733.630364.45414
Shadow Xyfrac
0.496850.568960.62414
Shadow Xzfrac
0.628930.695070.75334
Shadow Yzfrac
0.638720.718550.74876
Strain Energy
33.9535.2740.13
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
45
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
432.106448.101
Molecular Sasa
584.992616.922
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.536917.730121.1049
Shadow Ylength
10.435711.29411.4428
Shadow Zlength
4.180894.626175.25969
Level1 Name En
heat-clearing medicinalhemostatic medicinal
Level2 Name En
blood-cooling hemostatic medicinalheat-clearing and dampness-drying medicinalheat-clearing and fire-purging medicinal
Admet Bbb Level
4
Isomeric Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O
Molecular Savol
518.917549.1
Molecule Weight
432.41448.41
Num Atom Classes
3132
Num Bridge Bonds
0
Num H Acceptors
1011
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.59267-5.75
Admet Solubility
-3.277-3.447
Canonical Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O
Herb Alias Names
GlucofrangulinEmodin 8-beta-D-glucoside1,6-dihydroxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dioneEmodin 8-glucoside52731-38-1Glucopyranoside, 3,8-dihydroxy-6-methyl-1-anthraquinonyl, .beta.-D-DTXSID60945988CHEBI:182887NSC257449EMODIN, L-B-D-GLUCOPYRANOSIDE
Minimized Energy
-4.45-4.710.65
Molecular Weight
180.080432.110448.100
Molecular Volume
317.96318.64321.73
Molecular Weight
270.24 g/mol432.377448.377
Num Macro Chains
0
Molecular Formula
C10H12O3C21H20O10C21H20O11
Molecular Formula
C15H10O5C21H20O10C21H20O11
Molecular Formula
C21H20O10
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
3132
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
12
Num Rotatable Bonds
38
Molecular Polar Sasa
295.4322.24
Num Bridge Head Atoms
0
Num Chain Assemblies
106
Num Meso Stereo Atoms
0
Molecular Solubility
-2.108-2.626
Admet Ext Hepatotoxic
-1.57569-3.12602
Admet Unknown Alog P98
0
Molecular Surface Area
394.75418.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1011
Molecular Polar Surface Area
173.98191.05
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.5040.522
Admet Ext Ppb Applicability#Md
12.305515.0265
Fda Maximum Daily Dose (Fdamdd)
0.0070.0350.043
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.819419.17
Admet Ext Ppb Applicability#Mdpvalue
0.0453421e-06
Molecular Fractional Polar Surface Area
0.440.456
Admet Ext Hepatotoxic Applicability#Md
10.402111.4118
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0015420.034741
Quantitative Estimate Of Drug Likeness（Qed）
0.1860.3120.711