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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 54743
- Core Entity Id
- 97754
- Source Entity Count
- 1
- Preferred Name
- D-Coclaurine
- Name En
- Pubchem Id
- 440989
- Smiles Canonical
- COc1cc2c(cc1O)[C@@H](Cc1ccc(O)cc1)NCC2
- Molecular Formula
- C17H19NO3
- Molecular Weight
- 285.3380
- Inchikey
- LVVKXRQZSRUVPY-OAHLLOKOSA-N
- Inchi
- InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.8750
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 61.7200
- Molecular Volume
- 234.9500
- Alogp
- 2.8750
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
D-Coclaurine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
D-Coclaurine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
银不换
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN BU HUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Barbate Cyclea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
银不换YIN BU HUANBarbate Cyclea
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN052639
Etcm Ingredient
D-Coclaurine
Itcmdb Generated
ITX-INGREDIENT-216CFCBD2554ITX-INGREDIENT-3AE56C6AE7E7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72565
Jx
1.84783
Jy
1.90552
Bic
0.76691
Cic
0.66666
Phi
4.03319
Sic
0.84821
Log D
2.207
Sc 0
21
Sc 1
23
Sc 2
32
Alog P
2.875
Chi 0
14.8196
Chi 1
10.169
Chi 2
9.09353
Pmi X
94.311
Energy
28.23
Sc 3 C
7
Sc 3 P
42
Smiles
c1(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])N([H])[C@]2([H])C([H])([H])c3c([H])c([H])c(O[H])c([H])c3[H])c2c([H])c1O[H]
Zagreb
110
Chi 3 C
1.36458
Chi 3 P
7.7109
Chi V 0
11.9654
Chi V 1
7.08191
Chi V 2
5.35015
Kappa 1
15.879
Kappa 2
7.05078
Kappa 3
3.67346
Sc 3 Ch
0
Alog P Mr
81.504
Chi 3 Ch
0
Dipole X
2.90986
Dipole Y
-3.7919
Dipole Z
-0.20056
Iac Mean
1.44811
Is Chiral
0
Tcm Name
银不换
Admet Bbb
-0.268
Chi V 3 C
0.60331
Chi V 3 P
3.97735
Es Sum D O
0
Es Sum T N
0
E Adj Equ
281.523
E Adj Mag
384
Hba Count
1
Hbd Count
3
Iac Total
57.9247
Jurs Rasa
0.7231
Jurs Rncg
0.20813
Jurs Rncs
10.8828
Jurs Rpcg
0.29371
Jurs Rpcs
2.1991
Jurs Rpsa
0.27689
Jurs Sasa
472.292
Jurs Tasa
341.518
Jurs Tpsa
130.774
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
81.5198
Shadow Xz
51.1195
Shadow Yz
27.8784
Shadow Nu
3.78806
Tcm Name2
YIN BU HUAN
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/1538.mol2
Reference
6, 900
Chi V 3 Ch
0
Dipole Mag
4.78393
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
19.352
Es Sum Ss O
5.179
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.2271
Kappa 2 Am
5.95322
Kappa 3 Am
2.98611
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.971
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.459
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
Es Sum S Ch3
1.565
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.488
Es Sum Sss N
0
Jurs Dpsa 1
-289.698
Jurs Dpsa 3
57.7158
Jurs Fnsa 1
0.80669
Jurs Fnsa 2
-1.39876
Jurs Fnsa 3
-0.11188
Jurs Fpsa 1
0.1933
Jurs Fpsa 2
0.06897
Jurs Fpsa 3
0.01033
Jurs Pnsa 1
380.995
Jurs Pnsa 2
-660.619
Jurs Pnsa 3
-52.837
Jurs Ppsa 1
91.2969
Jurs Ppsa 3
4.8788
Jurs Wnsa 1
179.941
Jurs Wnsa 2
-312.005
Jurs Wnsa 3
-24.9545
Jurs Wpsa 1
43.1188
Jurs Wpsa 3
2.30422
Num Pi Bonds
0
Tcm Name En
Barbate Cyclea
Admet Psa 2 D
63.371
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.653
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.162
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
3
Admet Alog P98
2.875
Admet Ext Ppb
-6.87084
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
2.92417
Shadow Xyfrac
0.57575
Shadow Xzfrac
0.74747
Shadow Yzfrac
0.74586
Strain Energy
28.84
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
285.136
Molecular Sasa
493.947
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.0955
Shadow Ylength
8.7967
Shadow Zlength
4.24899
Admet Bbb Level
2
Molecular Savol
432.824
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.05981
Admet Solubility
-3.413
Minimized Energy
-0.61
Molecular Weight
285.140
Molecular Volume
234.95
Molecular Weight
285.338
Num Macro Chains
0
Molecular Formula
C17H19NO3
Molecular Formula
C17H19NO3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
108.772
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.84
Admet Ext Hepatotoxic
-1.11018
Admet Unknown Alog P98
0
Molecular Surface Area
288.61
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
61.72
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.22
Admet Ext Ppb Applicability#Md
9.32807
Fda Maximum Daily Dose (Fdamdd)
0.965
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.0764
Admet Ext Ppb Applicability#Mdpvalue
0.987741
Molecular Fractional Polar Surface Area
0.213
Admet Ext Hepatotoxic Applicability#Md
9.38044
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.019186
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.278936
Quantitative Estimate Of Drug Likeness（Qed）
0.811