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Herb: 12Ingredient: 1Reference: 3Target: 4Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11668
- Core Entity Id
- 16138
- Source Entity Count
- 1
- Preferred Name
- Asperuloside
- Name En
- Pubchem Id
- 12308693
- Smiles Canonical
- CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32
- Molecular Formula
- C12H12O6
- Molecular Weight
- 252.2220
- Inchikey
- IBIPGYWNOBGEMH-DILZHRMZSA-N
- Inchi
- InChI=1S/C12H12O6/c1-5(13)16-3-6-2-8-10-7(11(14)18-8)4-17-12(15)9(6)10/h2,4,8-10,12,15H,3H2,1H3/t8-,9+,10-,12+/m0/s1
- Isomeric Smiles
- CC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O
- Cas Id
- 14259-45-1
- Ob Score
- 12.7210
- Mol Logp
- -0.1202
- Num H Donors
- 1
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2830
- Polar Surface Area
- 161.2100
- Molecular Volume
- 307.6700
- Alogp
- -2.3630
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asperuloside_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Asperuloside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Asperuloside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Asperuloside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Asperuloside_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Asperuloside_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Asperuloside_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
asperuloside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
asperuloside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
asperuloside_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白花蛇舌草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Oldenlandia diffusa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
14259-45-1
Role
alias
Source
HERB_v2
Preferred
No
Name
14259-45-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2881
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2881
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 238-137-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 238-137-5
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002472968
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002472968
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 31760
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 31760
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-V3CFI02X39
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-V3CFI02X39
Role
alias
Source
itcmdb_public
Preferred
No
Name
V3CFI02X39
Role
alias
Source
itcmdb_public
Preferred
No
Name
V3CFI02X39
Role
alias
Source
HERB_v2
Preferred
No
Name
rubichloric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
rubichloric acid
Role
alias
Source
itcmdb_public
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
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.
Asperuloside_Qt白花蛇舌草Oldenlandia diffusa14259-45-1CHEBI:2881EINECS 238-137-5MLS002472968NSC 31760UNII-V3CFI02X39V3CFI02X39rubichloric acid2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
14259-45-1
Herb
HBIN017136HBIN017138
Npass
NPC261117
Tcmid
1892
Tcmsp
MOL001653MOL007785MOL007786
Sym Map
SMIT00715SMIT04033
Tcm Id
6565
Pub Chem
12308693200548402333305134616853515187176687584298
Tcmbank
TCMBANKIN028083TCMBANKIN046380
Etcm Ingredient
asperuloside
Itcmdb Generated
ITX-INGREDIENT-A09F4E82F5FDITX-INGREDIENT-BD94DD085BF9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.99523
Jx
1.46542
Jy
1.58656
Bic
0.77278
Cic
0.86274
Phi
5.67767
Sic
0.8224
Log D
-2.363
Sc 0
29
Sc 1
32
Sc 2
48
Type
Other ingredients
Alog P
-2.363
Chi 0
20.8695
Chi 1
13.8118
Chi 2
13.0732
In Ch I
InChI=1S/C12H12O6/c1-5(13)16-3-6-2-8-10-7(11(14)18-8)4-17-12(15)9(6)10/h2,4,8-10,12,15H,3H2,1H3/t8-,9+,10-,12+/m0/s1InChI=1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1
Mol Wt
252.222414.3630000000001
Pmi X
397.541
Cas Id
14259-45-1
Energy
82.54
Sc 3 C
13
Sc 3 P
68
Smiles
C([H])([H])([H])C(OC([H])([H])C1=C([H])[C@@]2([H])[C@]([H])(C(C(O2)=O)=C([H])O[C@@]3([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]13[H])=O
Zagreb
160
37 Flag
37
Chi 3 C
2.41293
Chi 3 P
11.4496
Chi V 0
15.4117
Chi V 1
9.17908
Chi V 2
7.35435
C Count
18
Kappa 1
22.2031
Kappa 2
8.85937
Kappa 3
4.09342
Mol Log P
-0.1202000000000003-2.295999999999998
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
90.566
Chi 3 Ch
0
Dipole X
-4.87333
Dipole Y
-11.6711
Dipole Z
0.44131
Iac Mean
1.53085
In Ch Ikey
IBIPGYWNOBGEMH-DILZHRMZSA-NNGGKNZCFVQZFGK-MIZYBKAJSA-N
Is Chiral
0
Ob Score
12.7209633112.7216.866.8602667056.860267
Suppress
0
Tcm Name
白花蛇舌草
Chi V 3 C
1.06273
Chi V 3 P
5.56641
Es Sum D O
23.214
Es Sum T N
0
E Adj Equ
459.637
E Adj Mag
632.156
Hba Count
7
Hbd Count
4
Iac Total
78.0738
Jurs Rasa
0.44965
Jurs Rncg
0.10438
Jurs Rncs
4.22787
Jurs Rpcg
0.15916
Jurs Rpcs
1.11486
Jurs Rpsa
0.55034
Jurs Sasa
571.515
Jurs Tasa
256.984
Jurs Tpsa
314.532
Num Atoms
29
Num Bonds
32
Num Rings
4
Shadow Xy
101.91
Shadow Xz
50.8175
Shadow Yz
46.3413
Shadow Nu
2.43204
V Adj Equ
326.548
V Adj Mag
384
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/白花蛇舌草/Structure/asperuloside.mol2
Chi V 3 Ch
0
Dipole Mag
12.6554
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
39.395
Es Sum Ss O
27.037
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.7215
Kappa 2 Am
7.94599
Kappa 3 Am
3.58411
Num Hdonors
14
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
2.898
Es Sum Dss C
-0.066
Es Sum S Ch3
1.264
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-74.4546
Jurs Dpsa 3
122.35
Jurs Fnsa 1
0.56513
Jurs Fnsa 2
-2.13058
Jurs Fnsa 3
-0.17914
Jurs Fpsa 1
0.43486
Jurs Fpsa 2
0.79666
Jurs Fpsa 3
0.03494
Jurs Pnsa 1
322.985
Jurs Pnsa 2
-1217.66
Jurs Pnsa 3
-102.381
Jurs Ppsa 1
248.53
Jurs Ppsa 3
19.9696
Jurs Wnsa 1
184.591
Jurs Wnsa 2
-695.911
Jurs Wnsa 3
-58.5121
Jurs Wpsa 1
142.039
Jurs Wpsa 3
11.4129
Num Pi Bonds
0
Tcm Name En
Oldenlandia diffusa
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
162.514
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
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.663
Es Sum Ss Nh2
0
Es Sum Sss Ch
-9.918
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
4
Admet Alog P98
-2.363
Admet Ext Ppb
-22.1636
Drug Likeness
0.2830.545
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
4
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
116
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
19
Organic Count
29
Rad Of Gyration
3.22196
Shadow Xyfrac
0.6193
Shadow Xzfrac
0.68014
Shadow Yzfrac
0.6849
Strain Energy
46.46
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
9
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
414.116
Molecular Sasa
557.165
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.4801
Shadow Ylength
12.2072
Shadow Zlength
5.54267
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
CC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)OCC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Molecular Savol
487.948
Molecule Weight
252.24414.4
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.99226
Admet Solubility
-0.467
Canonical Smiles
CC(=O)OCC1=CC2C3C1C(OC=C3C(=O)O2)OCC(=O)OCC1=CC2C3C1C(OC=C3C(=O)O2)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
14259-45-1rubichloric acidUNII-V3CFI02X39CHEBI:2881V3CFI02X39EINECS 238-137-5NSC 31760MLS002472968NSC-31760
Minimized Energy
36.08
Molecular Weight
414.120
Molecular Volume
307.67
Molecular Weight
414.36414.361
Molecule Formula
C18H22O11
Num Macro Chains
0
Molecular Formula
C18H22O11
Molecular Formula
C18H22O11
Molecular Formula
C12H12O6C18H22O11
Num Rotatable Bonds
25
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
29
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
242.489
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-0.99
Admet Ext Hepatotoxic
-10.541
Admet Unknown Alog P98
0
Molecular Surface Area
371.1
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
161.21
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.435
Admet Ext Ppb Applicability#Md
14.3172
Fda Maximum Daily Dose (Fdamdd)
0.186
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.7274
Admet Ext Ppb Applicability#Mdpvalue
2.3e-05
Molecular Fractional Polar Surface Area
0.434
Admet Ext Hepatotoxic Applicability#Md
10.4523
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.030485
Quantitative Estimate Of Drug Likeness（Qed）
0.283