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Herb: 10Ingredient: 1Target: 6Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17667
- Core Entity Id
- 22808
- Source Entity Count
- 1
- Preferred Name
- Dunnisinin
- Name En
- Pubchem Id
- 102237317
- Smiles Canonical
- COC(=O)C1COC2C3C1C=CC3(CO2)O
- Molecular Formula
- C11H14O5
- Molecular Weight
- 226.2280
- Inchikey
- OXHCWCWKXULCPL-QVKSAMRXSA-N
- Inchi
- InChI=1S/C11H14O5/c1-14-9(12)7-4-15-10-8-6(7)2-3-11(8,13)5-16-10/h2-3,6-8,10,13H,4-5H2,1H3/t6-,7-,8-,10-,11-/m1/s1
- Isomeric Smiles
- COC(=O)[C@@H]1CO[C@H]2[C@H]3[C@@H]1C=C[C@]3(CO2)O
- Cas Id
- Ob Score
- 30.6817
- Mol Logp
- -0.3046
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4910
- Polar Surface Area
- 64.9900
- Molecular Volume
- 178.3500
- Alogp
- -0.5330
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dunnisinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dunnisinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dunnisinin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dunnisinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dunnisinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dunnisinin
Role
alias
Source
TCMBank
Preferred
No
Name
绣球茜草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIU QIU QIAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Dunnia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
绣球茜草XIU QIU QIAN CAOChinese Dunnia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024563
Tcmid
6638
Tcmsp
MOL003214
Sym Map
SMIT05330SMIT15210
Pub Chem
102237317
Tcmbank
TCMBANKIN030797TCMBANKIN055824
Etcm Ingredient
Dunnisinin
Itcmdb Generated
ITX-INGREDIENT-70602F406A40ITX-INGREDIENT-25236F0B09FB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.70281
Jx
1.80845
Jy
1.92895
Bic
0.85675
Cic
0.29718
Phi
2.19136
Sic
0.9257
Log D
-0.533
Sc 0
16
Sc 1
18
Sc 2
28
Alog P
-0.533
Chi 0
11.3365
Chi 1
7.65481
Chi 2
7.30783
In Ch I
InChI=1S/C11H14O5/c1-14-9(12)7-4-15-10-8-6(7)2-3-11(8,13)5-16-10/h2-3,6-8,10,13H,4-5H2,1H3/t6-,7-,8-,10-,11-/m1/s1
Mol Wt
226.228
Pmi X
59.3147
Energy
55.94
Sc 3 C
9
Sc 3 P
41
Smiles
COC(=O)C1COC2C3C1C=CC3(CO2)O
Zagreb
92
Chi 3 C
1.57334
Chi 3 P
6.70448
Chi V 0
8.95852
Chi V 1
5.38335
Chi V 2
4.59585
Kappa 1
11.1111
Kappa 2
3.75
Kappa 3
1.51576
Mol Log P
-0.3046000000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
53.856
Chi 3 Ch
0
Dipole X
-3.02678
Dipole Y
-0.59792
Dipole Z
-1.0213
Iac Mean
1.47467
In Ch Ikey
OXHCWCWKXULCPL-QVKSAMRXSA-N
Is Chiral
0
Ob Score
30.68174130.6817410330.682
Suppress
1
Tcm Name
绣球茜草
Admet Bbb
-1.346
Chi V 3 C
0.80381
Chi V 3 P
3.77958
Es Sum D O
11.589
Es Sum T N
0
E Adj Equ
215.188
E Adj Mag
325.212
Hba Count
4
Hbd Count
0
Iac Total
44.2404
Jurs Rasa
0.61309
Jurs Rncg
0.2123
Jurs Rncs
9.0082
Jurs Rpcg
0.30834
Jurs Rpcs
1.48945
Jurs Rpsa
0.3869
Jurs Sasa
358.096
Jurs Tasa
219.547
Jurs Tpsa
138.549
Num Atoms
16
Num Bonds
18
Num Rings
3
Shadow Xy
51.9496
Shadow Xz
42.7966
Shadow Yz
26.1443
Shadow Nu
2.12927
Tcm Name2
XIU QIU QIAN CAO
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/2634.mol2
Reference
764
Chi V 3 Ch
0
Dipole Mag
3.24991
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
10.265
Es Sum Ss O
15.586
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.4069
Kappa 2 Am
3.36909
Kappa 3 Am
1.3275
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
1
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
3.622
Es Sum Dss C
-0.288
Es Sum S Ch3
1.365
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
2.26085
Jurs Dpsa 3
60.6075
Jurs Fnsa 1
0.49684
Jurs Fnsa 2
-0.89591
Jurs Fnsa 3
-0.13424
Jurs Fpsa 1
0.50315
Jurs Fpsa 2
0.43506
Jurs Fpsa 3
0.03501
Jurs Pnsa 1
177.918
Jurs Pnsa 2
-320.82
Jurs Pnsa 3
-48.0693
Jurs Ppsa 1
180.179
Jurs Ppsa 3
12.5382
Jurs Wnsa 1
63.7116
Jurs Wnsa 2
-114.885
Jurs Wnsa 3
-17.2134
Jurs Wpsa 1
64.5213
Jurs Wpsa 3
4.48987
Num Pi Bonds
0
Tcm Name En
Chinese Dunnia
Admet Psa 2 D
64.906
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
1
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.529
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.952
Es Sum Sss Nh
0
Es Sum Ssss C
-0.971
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
-0.532
Admet Ext Ppb
-4.78615
Drug Likeness
0.491
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
1
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
5
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
13
Organic Count
16
Rad Of Gyration
2.29104
Shadow Xyfrac
0.65133
Shadow Xzfrac
0.66828
Shadow Yzfrac
0.69795
Strain Energy
12.16
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
226.084
Molecular Sasa
367.444
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6773
Shadow Ylength
6.83027
Shadow Zlength
5.48414
Admet Bbb Level
3
Isomeric Smiles
COC(=O)[C@@H]1CO[C@H]2[C@H]3[C@@H]1C=C[C@]3(CO2)O
Molecular Savol
321.162
Molecule Weight
226.25
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.21192
Admet Solubility
-0.769
Canonical Smiles
COC(=O)C1COC2C3C1C=CC3(CO2)O
Minimized Energy
43.78
Molecular Weight
226.080
Molecular Volume
178.35
Molecular Weight
226.23 g/mol
Molecule Formula
C11H14O5
Num Macro Chains
0
Molecular Formula
C11H14O5
Molecular Formula
C11H14O5
Molecular Formula
C11H14O5
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5330.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
97.0842
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.68
Admet Ext Hepatotoxic
-3.74894
Admet Unknown Alog P98
0
Molecular Surface Area
211.66
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
64.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.264
Admet Ext Ppb Applicability#Md
20.298
Fda Maximum Daily Dose (Fdamdd)
0.054
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.233
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.307
Admet Ext Hepatotoxic Applicability#Md
10.8795
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000015
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.009028
Quantitative Estimate Of Drug Likeness（Qed）
0.491