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Herb: 10Ingredient: 1Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14519
- Core Entity Id
- 19303
- Source Entity Count
- 1
- Preferred Name
- Cinerins
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C21H28O5
- Molecular Weight
- 360.4440
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.8140
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 8
- Drug Likeness
- Polar Surface Area
- 69.6700
- Molecular Volume
- 322.4100
- Alogp
- 3.8140
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cinerins
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cinerins
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cinerins
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cinerins
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cinerins
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cinerins
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020650
Tcmid
30782
Sym Map
SMIT19139
Tcmbank
TCMBANKIN045919
Etcm Ingredient
Cinerins
Itcmdb Generated
ITX-INGREDIENT-E788727F42DD
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.95006
Jx
2.01224
Jy
2.09757
Bic
0.78306
Cic
0.75037
Phi
6.14156
Sic
0.84036
Log D
3.814
Sc 0
26
Sc 1
27
Sc 2
40
Type
Other ingredients
Alog P
3.814
Chi 0
19.6459
Chi 1
12.1443
Chi 2
11.4034
Pmi X
120.267
Energy
98.22
Sc 3 C
13
Sc 3 P
51
Zagreb
134
Chi 3 C
2.56276
Chi 3 P
9.2165
Chi V 0
16.4196
Chi V 1
8.9589
Chi V 2
7.65363
Kappa 1
22.2908
Kappa 2
9
Kappa 3
5.09342
Sc 3 Ch
1
Version
v1,v2
Alog P Mr
100.869
Chi 3 Ch
0.16666
Dipole X
4.64356
Dipole Y
4.61128
Dipole Z
-0.1894
Iac Mean
1.33906
Is Chiral
0
Suppress
0
Admet Bbb
-0.079
Chi V 3 C
1.71258
Chi V 3 P
5.41732
Es Sum D O
36.421
Es Sum T N
0
E Adj Equ
363.865
E Adj Mag
505.754
Hba Count
5
Hbd Count
0
Iac Total
72.3097
Jurs Rasa
0.77069
Jurs Rncg
0.15848
Jurs Rncs
2.78497
Jurs Rpcg
0.29538
Jurs Rpcs
2.49703
Jurs Rpsa
0.2293
Jurs Sasa
623.33
Jurs Tasa
480.396
Jurs Tpsa
142.934
Num Atoms
26
Num Bonds
27
Num Rings
2
Shadow Xy
104.611
Shadow Xz
71.7829
Shadow Yz
34.9887
Shadow Nu
3.43016
V Adj Equ
271.591
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/1426.mol2
Reference
658
Chi V 3 Ch
0.16666
Dipole Mag
6.54694
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
0
Es Sum Ss O
10.384
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.4618
Kappa 2 Am
7.80385
Kappa 3 Am
4.29547
Num Chains
10
Num Rings3
1
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
3
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
5.624
Es Sum Dss C
1.423
Es Sum S Ch3
10.735
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-339.778
Jurs Dpsa 3
63.9195
Jurs Fnsa 1
0.77255
Jurs Fnsa 2
-1.5391
Jurs Fnsa 3
-0.08515
Jurs Fpsa 1
0.22744
Jurs Fpsa 2
0.22151
Jurs Fpsa 3
0.0174
Jurs Pnsa 1
481.554
Jurs Pnsa 2
-959.365
Jurs Pnsa 3
-53.0707
Jurs Ppsa 1
141.776
Jurs Ppsa 3
10.8489
Jurs Wnsa 1
300.167
Jurs Wnsa 2
-598.001
Jurs Wnsa 3
-33.0805
Jurs Wpsa 1
88.3732
Jurs Wpsa 3
6.76244
Num Pi Bonds
0
Admet Psa 2 D
69.762
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
0
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.798
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.861
Es Sum Sss Nh
0
Es Sum Ssss C
-0.278
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
3.815
Admet Ext Ppb
4.45661
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
3
Es Count Dss C
6
Es Count S Ch3
6
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 Fragments
1
Num Hydrogens
28
Num Ring Bonds
8
Organic Count
26
Rad Of Gyration
3.8763
Shadow Xyfrac
0.60179
Shadow Xzfrac
0.63253
Shadow Yzfrac
0.69042
Strain Energy
23.34
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
360.194
Molecular Sasa
573.092
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.73
Shadow Ylength
8.81051
Shadow Zlength
5.7519
Admet Bbb Level
2
Molecular Savol
496.829
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
0.186416
Admet Solubility
-4.59
Minimized Energy
74.88
Molecular Weight
360.190
Molecular Volume
322.41
Molecular Weight
360.444
Num Macro Chains
0
Molecular Formula
C21H28O5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
26
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
8
Molecular Polar Sasa
109.23
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.996
Admet Ext Hepatotoxic
-5.96914
Admet Unknown Alog P98
0
Molecular Surface Area
407.66
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
69.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.19
Admet Ext Ppb Applicability#Md
12.0233
Fda Maximum Daily Dose (Fdamdd)
0.861
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.0589
Admet Ext Ppb Applicability#Mdpvalue
0.089879
Molecular Fractional Polar Surface Area
0.17
Admet Ext Hepatotoxic Applicability#Md
11.3925
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002595
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001652
Quantitative Estimate Of Drug Likeness（Qed）
0.511