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Herb: 5Ingredient: 1Target: 10Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10739
- Core Entity Id
- 15098
- Source Entity Count
- 1
- Preferred Name
- Androsin
- Name En
- Pubchem Id
- 164648
- Smiles Canonical
- COc1cc(C(C)=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Molecular Formula
- C15H20O8
- Molecular Weight
- 328.3170
- Inchikey
- QUOZWMJFTQUXON-UXXRCYHCSA-N
- Inchi
- InChI=1S/C15H20O8/c1-7(17)8-3-4-9(10(5-8)21-2)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3/t11-,12-,13+,14-,15-/m1/s1
- Isomeric Smiles
- CC(=O)C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC
- Cas Id
- 531-28-2
- Ob Score
- 18.8590
- Mol Logp
- -0.9235
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5110
- Polar Surface Area
- 125.6800
- Molecular Volume
- 255.5300
- Alogp
- -0.6190
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Androsin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Androsin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Androsin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Androsin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Androsin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Androsin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
胡黄连
Role
TCM_name
Source
TCMBank
Preferred
No
Name
西藏胡黄连
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI ZANG HU HUANG LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
FigwortfIower Picrorhiza
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Picrorhiza scrophulariiflora
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-[3-methoxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
531-28-2
Role
alias
Source
HERB_v2
Preferred
No
Name
531-28-2
Role
alias
Source
TCMBank
Preferred
No
Name
531-28-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_001064
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_001064
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001064
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037514546
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037514546
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL481234
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL481234
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50967619
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50967619
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanone, 1-(4-(beta-D-glucopyranosyloxy)-3-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N1399
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1399
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001242
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001242
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001242
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8977518
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8977518
Role
alias
Source
itcmdb_public
Preferred
No
Name
androsin
Role
alias
Source
TCMBank
Preferred
No
Name
胡黄连
Role
alias
Source
TCMBank
Preferred
No
Name
西红柿
Role
alias
Source
TCMBank
Preferred
No
Name
西藏胡黄连
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
4-hydroxy-3-methoxy-acetophenone-4-O-beta-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
红藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sargentodoxa cuneata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
胡黄连西藏胡黄连XI ZANG HU HUANG LIANFigwortfIower PicrorhizaPicrorhiza scrophulariiflora1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]ethanone1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]ethanone1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]ethanone1-[3-methoxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]ethanone531-28-2ACon1_001064AKOS037514546CHEMBL481234DTXSID50967619Ethanone, 1-(4-(beta-D-glucopyranosyloxy)-3-methoxyphenyl)-HY-N1399MEGxp0_001242SCHEMBL8977518西红柿2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinal4-hydroxy-3-methoxy-acetophenone-4-O-beta-D-glucopyranoside红藤Sargentodoxa cuneata3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
531-28-2
Herb
HBIN016027
Npass
NPC111625
Tcmid
1162
Tcmsp
MOL003740
Sym Map
SMIT05768
Pub Chem
164648
Tcmbank
TCMBANKIN049525TCMBANKIN055084TCMBANKIN025265
Etcm Ingredient
Androsin4-hydroxy-3-methoxy-acetophenone-4-O-beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-8512967F192FITX-INGREDIENT-EDC4339232A7ITX-INGREDIENT-5DDCC0759B2AITX-INGREDIENT-AB3652E71CD0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.76226
Jx
2.09619
Jy
2.25735
Bic
0.7826
Cic
0.76129
Phi
5.81853
Sic
0.8317
Log D
-0.619
Sc 0
23
Sc 1
24
Sc 2
34
Type
Other ingredients
Alog P
-0.619
Chi 0
17.1459
Chi 1
10.8834
Chi 2
9.722719.72272
In Ch I
InChI=1S/C15H20O8/c1-7(17)8-3-4-9(10(5-8)21-2)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3/t11-,12-,13+,14-,15-/m1/s1
Mol Wt
328.317
Pmi X
171.899173.682
Cas Id
531-28-2
Energy
17.5542.84
Sc 3 C
9
Sc 3 P
45
Smiles
[C@@]1([H])(C([H])([H])O[H])O[C@@]([H])(Oc2c(OC([H])([H])[H])c([H])c(C(C([H])([H])[H])=O)c([H])c2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]c1(OC([H])([H])[H])c(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])c([H])c([H])c(C(=O)C([H])([H])[H])c1[H]
Zagreb
116
37 Flag
37
Chi 3 C
1.74401
Chi 3 P
8.5288
Chi V 0
12.7478
Chi V 1
7.04816
Chi V 2
5.23695
C Count
15
Kappa 1
19.3264
Kappa 2
8.39273
Kappa 3
4.34567
Mol Log P
-0.9235000000000007
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
77.049
Chi 3 Ch
0
Dipole X
-0.534610.5624
Dipole Y
-5.558774.67362
Dipole Z
-0.013381.98987
Iac Mean
1.49505
In Ch Ikey
QUOZWMJFTQUXON-UXXRCYHCSA-N
Is Chiral
0
Ob Score
18.85918.85949218.85949242
Suppress
0
Tcm Name
胡黄连西藏胡黄连
Chi V 3 C
0.71322
Chi V 3 P
3.66172
Es Sum D O
11.378
Es Sum T N
0
E Adj Equ
301.678
E Adj Mag
413.947
Hba Count
4
Hbd Count
4
Iac Total
64.2875
Jurs Rasa
0.520220.5263
Jurs Rncg
0.13376
Jurs Rncs
5.417465.50345
Jurs Rpcg
0.16415
Jurs Rpcs
0.872251.14979
Jurs Rpsa
0.473690.47977
Jurs Sasa
494.447508.476
Jurs Tasa
257.225267.611
Jurs Tpsa
237.222240.865
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
88.423989.2678
Shadow Xz
46.984648.9485
Shadow Yz
34.346235.0395
Shadow Nu
3.07513.12162
Tcm Name2
XI ZANG HU HUANG LIAN
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/胡黄连/structure/androsin.mol2/TCM_database/2003_3d_all/434.mol2
Reference
900
Chi V 3 Ch
0
Dipole Mag
5.110645.58443
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
38.574
Es Sum Ss O
15.879
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.956
Kappa 2 Am
7.453
Kappa 3 Am
3.75317
Num Hdonors
4
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.461
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.846
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.151
Es Sum S Ch3
2.797
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-180.483-193.988
Jurs Dpsa 3
100.525102.943
Jurs Fnsa 1
0.677470.69616
Jurs Fnsa 2
-1.99326-2.04826
Jurs Fnsa 3
-0.17614-0.1782
Jurs Fpsa 1
0.303830.32252
Jurs Fpsa 2
0.355740.37763
Jurs Fpsa 3
0.02510.02631
Jurs Pnsa 1
344.218344.479
Jurs Pnsa 2
-1012.75-1013.52
Jurs Pnsa 3
-88.1101-89.5605
Jurs Ppsa 1
150.229163.996
Jurs Ppsa 3
12.414713.3825
Jurs Wnsa 1
170.197175.159
Jurs Wnsa 2
-500.752-515.351
Jurs Wnsa 3
-43.5658-45.5393
Jurs Wpsa 1
74.280483.3881
Jurs Wpsa 3
6.138416.80465
Num Pi Bonds
0
Tcm Name En
FigwortfIower Picrorhiza Picrorhiza scrophulariiflora
Level1 Name
2.清热药(64-64)
Level2 Name
5.清虚热药(5-5)
Admet Psa 2 D
127.353
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
4
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.551
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.905
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
4
Admet Alog P98
-0.619
Admet Ext Ppb
-14.5836
Drug Likeness
0.511
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
2
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
8
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
12
Organic Count
23
Rad Of Gyration
2.974423.09065
Shadow Xyfrac
0.591140.61628
Shadow Xzfrac
0.687780.73842
Shadow Yzfrac
0.720350.74019
Strain Energy
20.525.74
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
328.116
Molecular Sasa
502.59
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.384914.4938
Shadow Ylength
10.069510.3203
Shadow Zlength
4.608134.71325
Level1 Name En
heat-clearing medicinal
Level2 Name En
deficiency heatclearing medicinal
Admet Bbb Level
4
Isomeric Smiles
CC(=O)C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC
Molecular Savol
439.258
Molecule Weight
328.35
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.06112
Admet Solubility
-0.584
Canonical Smiles
CC(=O)C1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC
Herb Alias Names
531-28-21-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanoneCHEMBL481234MEGxp0_001242SCHEMBL8977518ACon1_001064DTXSID50967619HY-N1399AKOS037514546
Minimized Energy
-2.9517.1
Molecular Weight
328.120
Molecular Volume
255.53256.9
Molecular Weight
328.314328.315
Num Macro Chains
0
Molecular Formula
C15H20O8
Molecular Formula
C15H20O8
Molecular Formula
C15H20O8
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
203.589
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.638
Admet Ext Hepatotoxic
-5.94343
Admet Unknown Alog P98
0
Molecular Surface Area
328.7
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
125.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.405
Admet Ext Ppb Applicability#Md
12.5148
Fda Maximum Daily Dose (Fdamdd)
0.005
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.0159
Admet Ext Ppb Applicability#Mdpvalue
0.025653
Molecular Fractional Polar Surface Area
0.382
Admet Ext Hepatotoxic Applicability#Md
10.0438
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.5e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.081828
Quantitative Estimate Of Drug Likeness（Qed）
0.511