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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 53434
- Core Entity Id
- 96445
- Source Entity Count
- 1
- Preferred Name
- Laurolitsine
- Name En
- Pubchem Id
- 25763838
- Smiles Canonical
- COc1cc2c(cc1O)C[C@H]1NCCc3cc(O)c(OC)c-2c31
- Molecular Formula
- C18H19NO4
- Molecular Weight
- 313.3480
- Inchikey
- KYVJVURXKAZJRK-GFCCVEGCSA-N
- Inchi
- InChI=1S/C18H19NO4/c1-22-15-8-11-10(7-13(15)20)5-12-16-9(3-4-19-12)6-14(21)18(23-2)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3/t12-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.5470
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 70.9500
- Molecular Volume
- 252.4400
- Alogp
- 2.5470
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Laurolitsine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Laurolitsine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Laurolitsine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
樟木;乌药;少华西帕木;鼎湖钓樟;钓樟根皮;澄茄子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DIAO ZHANG GEN PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Largeleaf Spicebush Root-bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
樟木;乌药;少华西帕木;鼎湖钓樟;钓樟根皮;澄茄子DIAO ZHANG GEN PILargeleaf Spicebush Root-bark
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN050918
Etcm Ingredient
Laurolitsine
Itcmdb Generated
ITX-INGREDIENT-3F8832F2717FITX-INGREDIENT-B2DE720D857A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.76226
Jx
2.0147
Jy
2.09072
Bic
0.75245
Cic
0.76129
Phi
3.47843
Sic
0.8317
Log D
1.045
Sc 0
23
Sc 1
26
Sc 2
39
Type
Other ingredients
Alog P
2.547
Chi 0
16.1375
Chi 1
11.1346
Chi 2
10.1675
Pmi X
209.42
Energy
38.75
Sc 3 C
10
Sc 3 P
58
Smiles
c1(OC([H])([H])[H])c([H])c(c2c(c(c([H])c(O[H])c2OC([H])([H])[H])C([H])([H])C([H])([H])N3[H])[C@@]3([H])C4([H])[H])c4c([H])c1O[H]
Zagreb
130
Chi 3 C
1.63245
Chi 3 P
9.33811
Chi V 0
13.1416
Chi V 1
7.70026
Chi V 2
6.01877
Kappa 1
16.4674
Kappa 2
6.37869
Kappa 3
2.61593
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
87.045
Chi 3 Ch
0
Dipole X
0.30428
Dipole Y
-1.8624
Dipole Z
-0.32932
Iac Mean
1.49304
Is Chiral
0
Suppress
0
Tcm Name
樟木;乌药;少华西帕木;鼎湖钓樟;钓樟根皮;澄茄子
Admet Bbb
-0.511
Chi V 3 C
0.75207
Chi V 3 P
4.82167
Es Sum D O
0
Es Sum T N
0
E Adj Equ
348.78
E Adj Mag
490.261
Hba Count
2
Hbd Count
3
Iac Total
62.7081
Jurs Rasa
0.71191
Jurs Rncg
0.18728
Jurs Rncs
9.11013
Jurs Rpcg
0.19976
Jurs Rpcs
1.39922
Jurs Rpsa
0.28808
Jurs Sasa
462.754
Jurs Tasa
329.442
Jurs Tpsa
133.313
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
85.9251
Shadow Xz
39.8667
Shadow Yz
33.4073
Shadow Nu
2.60313
Tcm Name2
DIAO ZHANG GEN PI
V Adj Equ
245.233
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/4835.mol2
Reference
6, 900, 1521, 3376, 4224
Chi V 3 Ch
0
Dipole Mag
1.91561
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
20.466
Es Sum Ss O
10.753
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.8085
Kappa 2 Am
5.40258
Kappa 3 Am
2.12896
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
5.386
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.391
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
3.096
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.526
Es Sum Sss N
0
Jurs Dpsa 1
-161.813
Jurs Dpsa 3
57.0814
Jurs Fnsa 1
0.67483
Jurs Fnsa 2
-1.29056
Jurs Fnsa 3
-0.10605
Jurs Fpsa 1
0.32516
Jurs Fpsa 2
0.18342
Jurs Fpsa 3
0.01731
Jurs Pnsa 1
312.284
Jurs Pnsa 2
-597.212
Jurs Pnsa 3
-49.0705
Jurs Ppsa 1
150.471
Jurs Ppsa 3
8.0109
Jurs Wnsa 1
144.511
Jurs Wnsa 2
-276.362
Jurs Wnsa 3
-22.7076
Jurs Wpsa 1
69.631
Jurs Wpsa 3
3.70708
Num Pi Bonds
0
Tcm Name En
Largeleaf Spicebush Root-bark
Admet Psa 2 D
72.301
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.543
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.169
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
2.547
Admet Ext Ppb
-3.01019
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
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
2
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
20
Organic Count
23
Rad Of Gyration
2.97798
Shadow Xyfrac
0.71359
Shadow Xzfrac
0.71789
Shadow Yzfrac
0.72222
Strain Energy
32.54
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
313.131
Molecular Sasa
505.457
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.0233
Shadow Ylength
10.0148
Shadow Zlength
4.61876
Admet Bbb Level
2
Molecular Savol
443.688
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.06953
Admet Solubility
-3.842
Minimized Energy
6.21
Molecular Weight
313.130
Molecular Volume
252.44
Molecular Weight
313.348
Molecule Formula
C18H19NO4
Num Macro Chains
0
Molecular Formula
C18H19NO4
Molecular Formula
C18H19NO4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
114.803
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.517
Admet Ext Hepatotoxic
1.81722
Admet Unknown Alog P98
0
Molecular Surface Area
305.09
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
5
Molecular Polar Surface Area
70.95
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.227
Admet Ext Ppb Applicability#Md
9.99955
Fda Maximum Daily Dose (Fdamdd)
0.973
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.4221
Admet Ext Ppb Applicability#Mdpvalue
0.904732
Molecular Fractional Polar Surface Area
0.232
Admet Ext Hepatotoxic Applicability#Md
9.90284
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.060874
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.110456
Quantitative Estimate Of Drug Likeness（Qed）
0.795