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Herb: 10Ingredient: 1Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5982
- Core Entity Id
- 9833
- Source Entity Count
- 1
- Preferred Name
- Corytuberine
- Name En
- Pubchem Id
- 160500
- Smiles Canonical
- CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC
- Molecular Formula
- C19H21NO4
- Molecular Weight
- 327.3800
- Inchikey
- WHFUDAOCYRYAKQ-LBPRGKRZSA-N
- Inchi
- InChI=1S/C19H21NO4/c1-20-7-6-11-9-14(24-3)19(22)17-15(11)12(20)8-10-4-5-13(23-2)18(21)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3/t12-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC
- Cas Id
- 517-56-6
- Ob Score
- 24.9517
- Mol Logp
- 2.8671
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8880
- Polar Surface Area
- 62.1600
- Molecular Volume
- 265.1300
- Alogp
- 3.0830
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4H-Dibenzo(De,G)Quinoline-1,11-Diol, 5,6,6A,7-Tetrahydro-2,10-Dimethoxy-6-Methyl-, (S)-
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Corytuberine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4H-Dibenzo(De,G)Quinoline-1,11-Diol, 5,6,6A,7-Tetrahydro-2,10-Dimethoxy-6-Methyl-, (S)-
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4h-dibenzo(de,g)quinoline-1,11-diol,5,6,6a,7-tetrahydro-2,10-dimethoxy-6-methyl-,(s)-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4h-dibenzo(de,g)quinoline-1,11-diol,5,6,6a,7-tetrahydro-2,10-dimethoxy-6-methyl-,(s)-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Corytuberine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Corytuberine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Corytuberine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
corytuberine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鸦片;马蹄叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YA PIAN;MA TI YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Opium;Common MarsharigoId
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-CORYTUBERINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-corytuberine
Role
alias
Source
TCMBank
Preferred
No
Name
(6aS)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,11-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(6aS)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,11-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-corytuberine
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-corytuberine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,11-Dihydroxy-2,10-dimethoxyaporphine
Role
alias
Source
TCMBank
Preferred
No
Name
1,11-Dihydroxy-2,10-dimethoxyaporphine
Role
alias
Source
SymMap_v2
Preferred
No
Name
4YJ94A3D8W
Role
alias
Source
itcmdb_public
Preferred
No
Name
4YJ94A3D8W
Role
alias
Source
HERB_v2
Preferred
No
Name
517-56-6
Role
alias
Source
HERB_v2
Preferred
No
Name
517-56-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L874Y
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L874Y
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q7AYD
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q7AYD
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016023668
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016023668
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:81200
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81200
Role
alias
Source
itcmdb_public
Preferred
No
Name
CORYTUBERINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
CORYTUBERINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
CORYTUBERINE, PENTAHYDRATE
Role
alias
Source
SymMap_v2
Preferred
No
Name
CORYTUBERINE, PENTAHYDRATE
Role
alias
Source
TCMBank
Preferred
No
Name
Corytuberine
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC406033
Role
alias
Source
TCMBank
Preferred
No
Name
NSC406033
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL11250377
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL11250377
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-4YJ94A3D8W
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4YJ94A3D8W
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4H-Dibenzo(De,G)Quinoline-1,11-Diol, 5,6,6A,7-Tetrahydro-2,10-Dimethoxy-6-Methyl-, (S)-4h-dibenzo(de,g)quinoline-1,11-diol,5,6,6a,7-tetrahydro-2,10-dimethoxy-6-methyl-,(s)-鸦片;马蹄叶YA PIAN;MA TI YEOpium;Common MarsharigoId(+)-CORYTUBERINE(6aS)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,11-diol(S)-corytuberine1,11-Dihydroxy-2,10-dimethoxyaporphine4YJ94A3D8W517-56-6AC1L874YAC1Q7AYDAKOS016023668CHEBI:81200CORYTUBERINE [MI]CORYTUBERINE, PENTAHYDRATENSC406033SCHEMBL11250377UNII-4YJ94A3D8W
Cross References
Trusted external identifiers retained for this final record.
Cas
517-56-6
Herb
HBIN010412HBIN021586HBIN021587
Npass
NPC158376NPC297670NPC490659
Tcmid
330004123
Tcmsp
MOL004201
Sym Map
SMIT06163SMIT14767
Tcm Id
104021040310448124281651916520
Pub Chem
160500
Tcmbank
TCMBANKIN053858TCMBANKIN061329
Itcmdb Generated
ITX-INGREDIENT-A564F3B33496
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.75162
Jx
2.03455
Jy
2.11494
Bic
0.74372
Cic
0.83333
Phi
3.70826
Sic
0.81824
Log D
2.942
Sc 0
24
Sc 1
27
Sc 2
41
Type
Other ingredients
Alog P
3.083
Chi 0
17.0077
Chi 1
11.5621
Chi 2
10.5743
In Ch I
InChI=1S/C19H21NO4/c1-20-7-6-11-9-14(24-3)19(22)17-15(11)12(20)8-10-4-5-13(23-2)18(21)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3/t12-/m0/s1
Mol Wt
327.3800000000001
Pmi X
227.426
Cas Id
517-56-6
Energy
42.19
Sc 3 C
11
Sc 3 P
62
Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OCc1(OC([H])([H])[H])c(O[H])c(c2c(c(c([H])c(OC([H])([H])[H])c2O[H])C([H])([H])C([H])([H])N3C([H])([H])[H])[C@@]3([H])C4([H])[H])c4c([H])c1[H]
Zagreb
136
Chi 3 C
1.75668
Chi 3 P
10.0344
Chi V 0
14.0889
Chi V 1
8.08566
Chi V 2
6.47631
Kappa 1
17.4156
Kappa 2
6.62224
Kappa 3
2.64412
Mol Log P
2.867100000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
92.34
Chi 3 Ch
0
Dipole X
0.11301
Dipole Y
0.68554
Dipole Z
-0.01563
Iac Mean
1.47075
In Ch Ikey
WHFUDAOCYRYAKQ-LBPRGKRZSA-N
Is Chiral
0
Ob Score
24.9516919524.952
Suppress
0
Tcm Name
鸦片;马蹄叶
Admet Bbb
-0.196
Chi V 3 C
0.9048
Chi V 3 P
5.32023
Es Sum D O
0
Es Sum T N
0
E Adj Equ
369.865
E Adj Mag
521.319
Hba Count
2
Hbd Count
2
Iac Total
66.1841
Jurs Rasa
0.8076
Jurs Rncg
0.18419
Jurs Rncs
4.7761
Jurs Rpcg
0.18309
Jurs Rpcs
1.23822
Jurs Rpsa
0.19239
Jurs Sasa
485.083
Jurs Tasa
391.755
Jurs Tpsa
93.3278
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
89.5941
Shadow Xz
43.9171
Shadow Yz
37.5118
Shadow Nu
2.76416
Tcm Name2
YA PIAN;MA TI YE
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/1670.mol2
Reference
6, 660
Chi V 3 Ch
0
Dipole Mag
0.69497
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
21.534
Es Sum Ss O
10.642
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.7494
Kappa 2 Am
5.65089
Kappa 3 Am
2.17198
Num Hdonors
2
Num Chains
5
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
5.674
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.637
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
5.185
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.307
Jurs Dpsa 1
-83.6668
Jurs Dpsa 3
45.9234
Jurs Fnsa 1
0.58623
Jurs Fnsa 2
-1.13824
Jurs Fnsa 3
-0.07652
Jurs Fpsa 1
0.41376
Jurs Fpsa 2
0.24844
Jurs Fpsa 3
0.01815
Jurs Pnsa 1
284.375
Jurs Pnsa 2
-552.14
Jurs Pnsa 3
-37.1185
Jurs Ppsa 1
200.708
Jurs Ppsa 3
8.80487
Jurs Wnsa 1
137.946
Jurs Wnsa 2
-267.834
Jurs Wnsa 3
-18.0056
Jurs Wpsa 1
97.3602
Jurs Wpsa 3
4.27109
Num Pi Bonds
0
Tcm Name En
Opium;Common MarsharigoId
Admet Psa 2 D
62.843
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
2.656
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.195
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
3.083
Admet Ext Ppb
-2.89657
Drug Likeness
0.888
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
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 Hacceptors
5
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
20
Organic Count
24
Rad Of Gyration
2.84023
Shadow Xyfrac
0.59941
Shadow Xzfrac
0.70517
Shadow Yzfrac
0.69371
Strain Energy
37.05
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
327.147
Molecular Sasa
519.861
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1205
Shadow Ylength
11.392
Shadow Zlength
4.74663
Admet Bbb Level
2
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC
Molecular Savol
455.107
Molecule Weight
327.41
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.88956
Admet Solubility
-4.143
Canonical Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC
Herb Alias Names
Corytuberine517-56-6(S)-corytuberine(+)-CORYTUBERINEUNII-4YJ94A3D8W4YJ94A3D8WCHEBI:81200(6aS)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,11-diolCORYTUBERINE [MI]CORYTUBERINE, (+)-
Minimized Energy
5.14
Molecular Volume
265.13
Molecular Weight
327.374327.4 g/mol
Molecule Formula
C19H21NO4
Num Macro Chains
0
Molecular Formula
C19H21NO4
Molecular Formula
C19H21NO4
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
94.841
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.012
Admet Ext Hepatotoxic
0.711548
Admet Unknown Alog P98
0
Molecular Surface Area
331.66
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
62.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.182
Admet Ext Ppb Applicability#Md
9.38853
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.108
Admet Ext Ppb Applicability#Mdpvalue
0.984725
Molecular Fractional Polar Surface Area
0.187
Admet Ext Hepatotoxic Applicability#Md
8.9935
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002332
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.460278