Relationship Network
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Herb: 9Ingredient: 1Target: 10Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28659
- Core Entity Id
- 35041
- Source Entity Count
- 1
- Preferred Name
- Orixine
- Name En
- Pubchem Id
- 101289701
- Smiles Canonical
- CC(C)(C(CC1=C(C2=C(C3=C(C=C2)OCO3)N=C1OC)OC)O)O
- Molecular Formula
- C17H21NO6
- Molecular Weight
- 335.3560
- Inchikey
- UEHVFWBKXUSZEQ-LBPRGKRZSA-N
- Inchi
- InChI=1S/C17H21NO6/c1-17(2,20)12(19)7-10-14(21-3)9-5-6-11-15(24-8-23-11)13(9)18-16(10)22-4/h5-6,12,19-20H,7-8H2,1-4H3/t12-/m0/s1
- Isomeric Smiles
- CC(C)([C@H](CC1=C(C2=C(C3=C(C=C2)OCO3)N=C1OC)OC)O)O
- Cas Id
- Ob Score
- 18.7146
- Mol Logp
- 1.6550
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.8580
- Polar Surface Area
- 90.2700
- Molecular Volume
- 264.1000
- Alogp
- 2.0790
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Orixine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Orixine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Orixine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Orixine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Orixine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
orixine
Role
alias
Source
TCMBank
Preferred
No
Name
臭山羊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHOU SHAN YANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Orixa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
臭山羊CHOU SHAN YANGJapanese Orixa
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038283
Tcmid
16192
Tcmsp
MOL004183
Sym Map
SMIT06146
Pub Chem
101289701
Tcmbank
TCMBANKIN030813TCMBANKIN053760
Etcm Ingredient
Orixine
Itcmdb Generated
ITX-INGREDIENT-802A600E8A57ITX-INGREDIENT-F1F1524CAF77
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.88684
Jx
2.09509
Jy
2.23232
Bic
0.78091
Cic
0.69812
Phi
4.5643
Sic
0.84773
Log D
2.078
Sc 0
24
Sc 1
26
Sc 2
39
Type
Other ingredients
Alog P
2.079
Chi 0
17.4828
Chi 1
11.3627
Chi 2
10.9027
In Ch I
InChI=1S/C17H21NO6/c1-17(2,20)12(19)7-10-14(21-3)9-5-6-11-15(24-8-23-11)13(9)18-16(10)22-4/h5-6,12,19-20H,7-8H2,1-4H3/t12-/m0/s1
Mol Wt
335.3560000000001
Pmi X
148.244
Energy
58.77
Sc 3 C
12
Sc 3 P
53
Smiles
CC(C)(C(CC1=C(C2=C(C3=C(C=C2)OCO3)N=C1OC)OC)O)O
Zagreb
130
Chi 3 C
2.58389
Chi 3 P
9.06874
Chi V 0
14.1209
Chi V 1
7.60052
Chi V 2
6.20198
Kappa 1
18.7811
Kappa 2
7.31886
Kappa 3
3.61836
Mol Log P
1.655
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
85.574
Chi 3 Ch
0
Dipole X
6.53124
Dipole Y
-8.00967
Dipole Z
-0.15058
Iac Mean
1.55329
In Ch Ikey
UEHVFWBKXUSZEQ-LBPRGKRZSA-N
Is Chiral
0
Ob Score
18.71457618.7145763418.715
Suppress
0
Tcm Name
臭山羊
Admet Bbb
-0.914
Chi V 3 C
1.28485
Chi V 3 P
4.11369
Es Sum D O
0
Es Sum T N
0
E Adj Equ
348.78
E Adj Mag
490.261
Hba Count
5
Hbd Count
1
Iac Total
69.8981
Jurs Rasa
0.73839
Jurs Rncg
0.159
Jurs Rncs
3.88426
Jurs Rpcg
0.15537
Jurs Rpcs
1.23837
Jurs Rpsa
0.2616
Jurs Sasa
513.217
Jurs Tasa
378.955
Jurs Tpsa
134.262
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
88.138
Shadow Xz
51.5566
Shadow Yz
38.0991
Shadow Nu
2.58918
Tcm Name2
CHOU SHAN YANG
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/6502.mol2
Reference
6, 4774
Chi V 3 Ch
0
Dipole Mag
10.3361
Es Sum Aa N
4.509
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
20.298
Es Sum Ss O
21.831
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.2207
Kappa 2 Am
6.36112
Kappa 3 Am
3.05249
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.616
Es Sum Aa Nh
0
Es Sum Aaa C
1.292
Es Sum Aas C
2.577
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
6.124
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-60.1135
Jurs Dpsa 3
70.0786
Jurs Fnsa 1
0.55856
Jurs Fnsa 2
-1.36918
Jurs Fnsa 3
-0.10145
Jurs Fpsa 1
0.44143
Jurs Fpsa 2
0.49122
Jurs Fpsa 3
0.0351
Jurs Pnsa 1
286.665
Jurs Pnsa 2
-702.684
Jurs Pnsa 3
-52.064
Jurs Ppsa 1
226.552
Jurs Ppsa 3
18.0146
Jurs Wnsa 1
147.121
Jurs Wnsa 2
-360.629
Jurs Wnsa 3
-26.7201
Jurs Wpsa 1
116.27
Jurs Wpsa 3
9.2454
Num Pi Bonds
0
Tcm Name En
Japanese Orixa
Admet Psa 2 D
88.612
Es Count Aa N
1
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.27
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.007
Es Sum Sss Nh
0
Es Sum Ssss C
-1.265
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
2
Admet Alog P98
2.079
Admet Ext Ppb
0.83391
Drug Likeness
0.858
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
5
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
4
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
7
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
15
Organic Count
24
Rad Of Gyration
3.61212
Shadow Xyfrac
0.56256
Shadow Xzfrac
0.61975
Shadow Yzfrac
0.62962
Strain Energy
40.76
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
335.137
Molecular Sasa
522.599
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.6762
Shadow Ylength
10.6753
Shadow Zlength
5.66825
Admet Bbb Level
3
Isomeric Smiles
CC(C)([C@H](CC1=C(C2=C(C3=C(C=C2)OCO3)N=C1OC)OC)O)O
Molecular Savol
456.445
Molecule Weight
335.39
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.79651
Admet Solubility
-3.347
Canonical Smiles
CC(C)(C(CC1=C(C2=C(C3=C(C=C2)OCO3)N=C1OC)OC)O)O
Minimized Energy
18.01
Molecular Weight
335.140
Molecular Volume
264.1
Molecular Weight
335.4 g/mol
Num Macro Chains
0
Molecular Formula
C17H21NO6
Molecular Formula
C17H21NO6
Molecular Formula
C17H21NO6
Num Rotatable Bonds
5
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
126.003
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.756
Admet Ext Hepatotoxic
3.83962
Admet Unknown Alog P98
0
Molecular Surface Area
353.44
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
90.27
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.241
Admet Ext Ppb Applicability#Md
11.2641
Fda Maximum Daily Dose (Fdamdd)
0.123
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
21.6592
Admet Ext Ppb Applicability#Mdpvalue
0.353143
Molecular Fractional Polar Surface Area
0.255
Admet Ext Hepatotoxic Applicability#Md
12.8129
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000004
Quantitative Estimate Of Drug Likeness（Qed）
0.858