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Herb: 7Ingredient: 1Target: 2Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16914
- Core Entity Id
- 21969
- Source Entity Count
- 1
- Preferred Name
- Dianthoside
- Name En
- Pubchem Id
- 5316639
- Smiles Canonical
- CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C12H16O8
- Molecular Weight
- 288.2520
- Inchikey
- YGSIRXHFAUFUEJ-GPTQDWHKSA-N
- Inchi
- InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1
- Isomeric Smiles
- CC1=C(C(=O)C=CO1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- 20847-13-6
- Ob Score
- 1.9866
- Mol Logp
- -1.8731
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5090
- Polar Surface Area
- 125.6800
- Molecular Volume
- 216.4300
- Alogp
- -2.1520
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dianthoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dianthoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dianthoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dianthoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dianthoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-pyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-pyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-pyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-methyl-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-pyranone
Role
alias
Source
TCMBank
Preferred
No
Name
20847-13-6
Role
alias
Source
HERB_v2
Preferred
No
Name
20847-13-6
Role
alias
Source
TCMBank
Preferred
No
Name
20847-13-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-Pyran-4-one, 3-(beta-D-glucopyranosyloxy)-2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-Pyran-4-one, 3-(beta-D-glucopyranosyloxy)-2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSUGF
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040735373
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040735373
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:181092
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:181092
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL485278
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL485278
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL485278
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID201318305
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201318305
Role
alias
Source
itcmdb_public
Preferred
No
Name
MCULE-7230269274
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-019-937-019
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00385684-01_C12H16O8_4H-Pyran-4-one, 3-(beta-D-glucopyranosyloxy)-2-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
NP-013538
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL9986099
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL9986099
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL9986099
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC33830670
Role
alias
Source
TCMBank
Preferred
No
Name
dianthoside
Role
alias
Source
TCMBank
Preferred
No
Name
maltol beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
maltol beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
maltol beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
maltol glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
金鸡尾巴草根;人参;石竹;雅致针毛蕨;石竹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
IN JI WEI BA CAO GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-pyran-4-one2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-pyran-4-one2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-pyran-4-one2-methyl-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-pyranone20847-13-64H-Pyran-4-one, 3-(beta-D-glucopyranosyloxy)-2-methyl-AC1NSUGFAKOS040735373CHEBI:181092CHEMBL485278DTXSID201318305MCULE-7230269274MolPort-019-937-019NCGC00385684-01_C12H16O8_4H-Pyran-4-one, 3-(beta-D-glucopyranosyloxy)-2-methyl-NP-013538SCHEMBL9986099ZINC33830670maltol beta-D-glucopyranosidemaltol glucoside金鸡尾巴草根;人参;石竹;雅致针毛蕨;石竹IN JI WEI BA CAO GEN
Cross References
Trusted external identifiers retained for this final record.
Cas
20847-13-6
Herb
HBIN023586
Npass
NPC265442
Tcmid
5370
Tcmsp
MOL003517
Sym Map
SMIT05576SMIT15022
Pub Chem
5316639
Tcmbank
TCMBANKIN019554TCMBANKIN053479
Etcm Ingredient
Dianthoside
Itcmdb Generated
ITX-INGREDIENT-D17E4E9A76D1ITX-INGREDIENT-0B91A825DB0D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.64643
Jx
2.00134
Jy
2.18271
Bic
0.7953
Cic
0.67548
Phi
4.65646
Sic
0.8437
Log D
-2.152
Sc 0
20
Sc 1
21
Sc 2
30
Alog P
-2.152
Chi 0
14.8614
Chi 1
9.45159
Chi 2
8.52648
In Ch I
InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1
Mol Wt
288.252
Pmi X
181.728
Cas Id
20847-13-6
Energy
9.38
Sc 3 C
8
Sc 3 P
40
Smiles
CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)CO)O)O)O
Zagreb
102
Chi 3 C
1.51817
Chi 3 P
7.63135
Chi V 0
10.6704
Chi V 1
6.00959
Chi V 2
4.48529
Kappa 1
16.3719
Kappa 2
6.84
Kappa 3
3.4425
Mol Log P
-1.873079999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
65.672
Chi 3 Ch
0
Dipole X
-6.00238
Dipole Y
2.86098
Dipole Z
0.22881
Iac Mean
1.53049
In Ch Ikey
YGSIRXHFAUFUEJ-GPTQDWHKSA-N
Is Chiral
0
Ob Score
1.98662091.9866211.987
Suppress
1
Tcm Name
金鸡尾巴草根;人参;石竹;雅致针毛蕨;石竹
Chi V 3 C
0.62199
Chi V 3 P
3.09024
Es Sum D O
11.633
Es Sum T N
0
E Adj Equ
253.051
E Adj Mag
354.413
Hba Count
4
Hbd Count
4
Iac Total
55.0977
Jurs Rasa
0.56142
Jurs Rncg
0.13943
Jurs Rncs
5.43812
Jurs Rpcg
0.17008
Jurs Rpcs
1.02698
Jurs Rpsa
0.43857
Jurs Sasa
481.373
Jurs Tasa
270.257
Jurs Tpsa
211.116
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
73.8833
Shadow Xz
42.2328
Shadow Yz
33.1271
Shadow Nu
2.40355
Tcm Name2
IN JI WEI BA CAO GEN
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/2245.mol2
Reference
1238, 1488, 1529
Chi V 3 Ch
0
Dipole Mag
6.65327
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
38.067
Es Sum Ss O
15.344
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.2625
Kappa 2 Am
6.10184
Kappa 3 Am
2.98935
Num Hdonors
4
Num Chains
7
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
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.323
Es Sum Dss C
-0.475
Es Sum S Ch3
1.486
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-39.8846
Jurs Dpsa 3
89.6629
Jurs Fnsa 1
0.54142
Jurs Fnsa 2
-1.52816
Jurs Fnsa 3
-0.15954
Jurs Fpsa 1
0.45857
Jurs Fpsa 2
0.57352
Jurs Fpsa 3
0.02673
Jurs Pnsa 1
260.629
Jurs Pnsa 2
-735.611
Jurs Pnsa 3
-76.7953
Jurs Ppsa 1
220.744
Jurs Ppsa 3
12.8676
Jurs Wnsa 1
125.46
Jurs Wnsa 2
-354.103
Jurs Wnsa 3
-36.9672
Jurs Wpsa 1
106.26
Jurs Wpsa 3
6.19411
Num Pi Bonds
0
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
-0.577
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.139
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
-2.152
Admet Ext Ppb
-19.583
Drug Likeness
0.509
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
3
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
8
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
12
Organic Count
20
Rad Of Gyration
3.29567
Shadow Xyfrac
0.66099
Shadow Xzfrac
0.70666
Shadow Yzfrac
0.71234
Strain Energy
9.03
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
288.085
Molecular Sasa
441.495
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9852
Shadow Ylength
9.3262
Shadow Zlength
4.98644
Admet Bbb Level
4
Isomeric Smiles
CC1=C(C(=O)C=CO1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Molecular Savol
386.941
Molecule Weight
288.28
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.95299
Admet Solubility
0.65
Canonical Smiles
CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
20847-13-64H-Pyran-4-one, 3-(beta-D-glucopyranosyloxy)-2-methyl-maltol beta-D-glucopyranosideCHEMBL485278SCHEMBL9986099CHEBI:181092DTXSID201318305AKOS0407353732-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one
Minimized Energy
0.35
Molecular Weight
288.080
Molecular Volume
216.43
Molecular Weight
288.25
Molecule Formula
C12H16O8
Num Macro Chains
0
Molecular Formula
C12H16O8
Molecular Formula
C12H16O8
Molecular Formula
C12H16O8
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5576.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
203.589
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-0.686
Admet Ext Hepatotoxic
-6.15109
Admet Unknown Alog P98
0
Molecular Surface Area
274.58
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
5
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
0.461
Admet Ext Ppb Applicability#Md
12.1174
Fda Maximum Daily Dose (Fdamdd)
0.008
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.78
Admet Ext Ppb Applicability#Mdpvalue
0.072312
Molecular Fractional Polar Surface Area
0.457
Admet Ext Hepatotoxic Applicability#Md
9.06248
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.033027
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.425715
Quantitative Estimate Of Drug Likeness（Qed）
0.509