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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33382
- Core Entity Id
- 40298
- Source Entity Count
- 1
- Preferred Name
- Sineciphyllinine
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C20H25NO6
- Molecular Weight
- 375.4160
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.0550
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 82.1400
- Molecular Volume
- 310.4100
- Alogp
- 2.0550
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sineciphyllinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sineciphyllinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sineciphyllinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sineciphyllinine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044074
Tcmid
25288
Tcmbank
TCMBANKIN043478
Etcm Ingredient
Sineciphyllinine
Itcmdb Generated
ITX-INGREDIENT-A94BB9152BEA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.91211
Jx
1.86719
Jy
1.98189
Bic
0.7627
Cic
0.84277
Phi
5.57555
Sic
0.82275
Log D
2.055
Sc 0
27
Sc 1
29
Sc 2
43
Alog P
2.055
Chi 0
19.7672
Chi 1
12.7571
Chi 2
12.1125
Pmi X
254.237
Energy
62.61
Sc 3 C
13
Sc 3 P
58
Zagreb
144
Chi 3 C
2.52274
Chi 3 P
10.1795
Chi V 0
15.9487
Chi V 1
9.10131
Chi V 2
7.24851
Kappa 1
21.7027
Kappa 2
8.78853
Kappa 3
4.45184
Sc 3 Ch
0
Alog P Mr
98.258
Chi 3 Ch
0
Dipole X
-3.05472
Dipole Y
-5.31581
Dipole Z
0.7651
Iac Mean
1.50727
Is Chiral
0
Admet Bbb
-0.817
Chi V 3 C
1.19159
Chi V 3 P
5.46913
Es Sum D O
37.089
Es Sum T N
0
E Adj Equ
400.414
E Adj Mag
552.659
Hba Count
6
Hbd Count
0
Iac Total
78.3781
Jurs Rasa
0.76579
Jurs Rncg
0.13037
Jurs Rncs
0.08381
Jurs Rpcg
0.22548
Jurs Rpcs
0.70799
Jurs Rpsa
0.2342
Jurs Sasa
534.905
Jurs Tasa
409.628
Jurs Tpsa
125.276
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
90.9801
Shadow Xz
61.7996
Shadow Yz
46.5428
Shadow Nu
2.17794
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/7734.mol2
Reference
151
Chi V 3 Ch
0
Dipole Mag
6.17854
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
16.559
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.8212
Kappa 2 Am
7.59489
Kappa 3 Am
3.72923
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
2
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
3.895
Es Sum Dds N
0
Es Sum Ds Ch
3.634
Es Sum Dss C
-0.226
Es Sum S Ch3
4.378
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.2
Jurs Dpsa 1
-119.963
Jurs Dpsa 3
49.997
Jurs Fnsa 1
0.61213
Jurs Fnsa 2
-1.45023
Jurs Fnsa 3
-0.07806
Jurs Fpsa 1
0.38786
Jurs Fpsa 2
0.51315
Jurs Fpsa 3
0.01541
Jurs Pnsa 1
327.434
Jurs Pnsa 2
-775.732
Jurs Pnsa 3
-41.7514
Jurs Ppsa 1
207.471
Jurs Ppsa 3
8.24557
Jurs Wnsa 1
175.146
Jurs Wnsa 2
-414.943
Jurs Wnsa 3
-22.333
Jurs Wpsa 1
110.977
Jurs Wpsa 3
4.41059
Num Pi Bonds
0
Admet Psa 2 D
82.045
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.409
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.353
Es Sum Sss Nh
0
Es Sum Ssss C
-1.674
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
0
Admet Alog P98
2.055
Admet Ext Ppb
-5.99047
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
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
6
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Fragments
1
Num Hydrogens
25
Num Ring Bonds
19
Organic Count
27
Rad Of Gyration
3.3909
Shadow Xyfrac
0.57746
Shadow Xzfrac
0.67306
Shadow Yzfrac
0.64339
Strain Energy
25.42
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
375.168
Molecular Sasa
571.43
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
14.1412
Shadow Ylength
11.1412
Shadow Zlength
6.4929
Admet Bbb Level
3
Molecular Savol
497.785
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.10895
Admet Solubility
-3.952
Minimized Energy
37.19
Molecular Weight
375.170
Molecular Volume
310.41
Molecular Weight
375.416
Num Macro Chains
0
Molecular Formula
C20H25NO6
Molecular Formula
C20H25NO6
Molecular Formula
C20H25NO6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
110.386
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.665
Admet Ext Hepatotoxic
14.6561
Admet Unknown Alog P98
0
Molecular Surface Area
389.46
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
82.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.193
Admet Ext Ppb Applicability#Md
15.1091
Fda Maximum Daily Dose (Fdamdd)
0.875
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.9283
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.21
Admet Ext Hepatotoxic Applicability#Md
9.29862
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3.2e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.314131
Quantitative Estimate Of Drug Likeness（Qed）
0.298