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Herb: 11Ingredient: 1Target: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 58129
- Core Entity Id
- 101140
- Source Entity Count
- 1
- Preferred Name
- Stylopine
- Name En
- Pubchem Id
- 6770
- Smiles Canonical
- C1CN2CC3=C(CC2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6
- Molecular Formula
- C19H17NO4
- Molecular Weight
- 323.3400
- Inchikey
- UXYJCYXWJGAKQY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2
- Isomeric Smiles
- Cas Id
- Ob Score
- 48.2492
- Mol Logp
- 3.2010
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 40.1600
- Molecular Volume
- 245.2400
- Alogp
- 3.2010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Stylopine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Stylopine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Stylopine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
延胡索
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAN HU SUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(1R)-5,7,17,19-TETRAOXA-13-AZAHEXACYCLO[11.11.0.0(2),(1)?.0?,?.0(1)?,(2)(3).0(1)?,(2)?]TETRACOSA-2,4(8),9,15(23),16(20),21-HEXAENE
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-Stylopin
Role
alias
Source
TCMBank
Preferred
No
Name
13a-alpha-BERBINE, 2,3:9,10-BIS(METHYLENEDIOXY)-
Role
alias
Source
TCMBank
Preferred
No
Name
2,3:9,10-Bis(methylenedioxy)-13a-alpha-berbine
Role
alias
Source
TCMBank
Preferred
No
Name
4H-Bis(1,3)benzodioxolo(5,6-a:4',5'-g)quinolizine, 6,7,12b,13-tetrahydro-, (S)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LF4K6
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-77777
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000277993
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016023688
Role
alias
Source
TCMBank
Preferred
No
Name
BG01035160
Role
alias
Source
TCMBank
Preferred
No
Name
J0JS75Q12Z
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-882-001
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL14703887
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-J0JS75Q12Z
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC20470298
Role
alias
Source
TCMBank
Preferred
No
Name
l-Stylopine
Role
alias
Source
TCMBank
Preferred
No
Name
l-Tetrahydrocoptisine
Role
alias
Source
TCMBank
Preferred
No
Name
stylopine
Role
alias
Source
TCMBank
Preferred
No
Name
tetrahydrocoptisine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
延胡索YAN HU SUO(1R)-5,7,17,19-TETRAOXA-13-AZAHEXACYCLO[11.11.0.0(2),(1)?.0?,?.0(1)?,(2)(3).0(1)?,(2)?]TETRACOSA-2,4(8),9,15(23),16(20),21-HEXAENE(S)-Stylopin13a-alpha-BERBINE, 2,3:9,10-BIS(METHYLENEDIOXY)-2,3:9,10-Bis(methylenedioxy)-13a-alpha-berbine4H-Bis(1,3)benzodioxolo(5,6-a:4',5'-g)quinolizine, 6,7,12b,13-tetrahydro-, (S)- (9CI)AC1LF4K6AJ-77777AKOS000277993AKOS016023688BG01035160J0JS75Q12ZMolPort-000-882-001SCHEMBL14703887UNII-J0JS75Q12ZZINC20470298l-Stylopinel-Tetrahydrocoptisinetetrahydrocoptisine
Cross References
Trusted external identifiers retained for this final record.
Cas
4312-32-7
Herb
HBIN045011
Tcmid
20400
Tcmsp
MOL004230
Sym Map
SMIT00558
Tcm Id
116481549515496
Pub Chem
6770
Tcmbank
TCMBANKIN057315TCMBANKIN058631
Etcm Ingredient
Stylopine
Itcmdb Generated
ITX-INGREDIENT-3258E699C234ITX-INGREDIENT-3C1716E5968BITX-INGREDIENT-A1F20A364E60
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.20082
Jx
1.39608
Jy
1.4623
Bic
0.62402
Cic
1.38413
Phi
2.74755
Sic
0.69811
Log D
3.139
Sc 0
24
Sc 1
29
Sc 2
44
Type
Other ingredients
Alog P
3.201
Chi 0
15.673
Chi 1
11.8653
Chi 2
11.1752
Pmi X
100.721
Energy
61.84
Sc 3 C
10
Sc 3 P
66
Smiles
C1CN2CC3=C(CC2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6c1([H])c(C([H])([H])[C@@]([H])(c(c([H])c(OC([H])([H])O2)c2c3[H])c3C([H])([H])C4([H])[H])N4C5([H])[H])c5c(OC([H])([H])O6)c6c1[H]
Zagreb
146
Chi 3 C
1.54433
Chi 3 P
10.5975
Chi V 0
13.2096
Chi V 1
8.43481
Chi V 2
6.7817
Kappa 1
15.0963
Kappa 2
5.75
Kappa 3
2.33333
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
87.035
Chi 3 Ch
0
Dipole X
0.95154
Dipole Y
-0.11212
Dipole Z
-0.44411
Iac Mean
1.49907
Is Chiral
0
Ob Score
48.24918748.24918701
Suppress
0
Tcm Name
延胡索
Admet Bbb
0.217
Chi V 3 C
0.82404
Chi V 3 P
5.61609
Es Sum D O
0
Es Sum T N
0
E Adj Equ
406.645
E Adj Mag
568.43
Hba Count
4
Hbd Count
0
Iac Total
61.4621
Jurs Rasa
0.79007
Jurs Rncg
0.17427
Jurs Rncs
4.22016
Jurs Rpcg
0.19138
Jurs Rpcs
9.70708
Jurs Rpsa
0.20992
Jurs Sasa
476.282
Jurs Tasa
376.298
Jurs Tpsa
99.9841
Num Atoms
24
Num Bonds
29
Num Rings
6
Shadow Xy
85.4784
Shadow Xz
50.0882
Shadow Yz
26.7668
Shadow Nu
3.82169
Tcm Name2
YAN HU SUO
V Adj Equ
271.407
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/7953.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.05605
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
22.395
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.5216
Kappa 2 Am
4.87671
Kappa 3 Am
1.90991
Num Chains
0
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.595
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
9.041
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.55
Jurs Dpsa 1
-87.9078
Jurs Dpsa 3
56.5862
Jurs Fnsa 1
0.59228
Jurs Fnsa 2
-1.0737
Jurs Fnsa 3
-0.07662
Jurs Fpsa 1
0.40771
Jurs Fpsa 2
0.33788
Jurs Fpsa 3
0.04219
Jurs Pnsa 1
282.095
Jurs Pnsa 2
-511.381
Jurs Pnsa 3
-36.4903
Jurs Ppsa 1
194.187
Jurs Ppsa 3
20.096
Jurs Wnsa 1
134.357
Jurs Wnsa 2
-243.562
Jurs Wnsa 3
-17.3797
Jurs Wpsa 1
92.4878
Jurs Wpsa 3
9.57135
Num Pi Bonds
0
Admet Psa 2 D
39.072
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.685
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.399
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
3.201
Admet Ext Ppb
-0.339586
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
0
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
17
Num Ring Bonds
29
Organic Count
24
Rad Of Gyration
4.03879
Shadow Xyfrac
0.65146
Shadow Xzfrac
0.79242
Shadow Yzfrac
0.77962
Strain Energy
40.06
Es Count Ss Ch2
6
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
323.116
Molecular Sasa
500.473
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.5423
Shadow Ylength
8.44214
Shadow Zlength
4.06686
Admet Bbb Level
1
Molecular Savol
440.543
Molecule Weight
323.37
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.74182
Admet Solubility
-5.373
Minimized Energy
21.78
Molecular Weight
323.120
Molecular Volume
245.24
Molecular Weight
323.34323.343
Molecule Formula
C19H17NO4
Num Macro Chains
0
Molecular Formula
C19H17NO4
Molecular Formula
C19H17NO4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
35.8993
Num Bridge Head Atoms
0
Num Chain Assemblies
0
Num Meso Stereo Atoms
0
Molecular Solubility
-2.912
Admet Ext Hepatotoxic
2.2359
Admet Unknown Alog P98
0
Molecular Surface Area
285.48
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
40.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.071
Admet Ext Ppb Applicability#Md
10.2243
Fda Maximum Daily Dose (Fdamdd)
0.928
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.3989
Admet Ext Ppb Applicability#Mdpvalue
0.841751
Molecular Fractional Polar Surface Area
0.14
Admet Ext Hepatotoxic Applicability#Md
9.21661
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001223
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.351388
Quantitative Estimate Of Drug Likeness（Qed）
0.745