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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15270
- Core Entity Id
- 20139
- Source Entity Count
- 1
- Preferred Name
- Kikemanine
- Name En
- Pubchem Id
- 161665
- Smiles Canonical
- COc1cc2c(cc1OC)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2
- Molecular Formula
- C20H23NO4
- Molecular Weight
- 341.4070
- Inchikey
- DIHXHTWYVOYYDC-INIZCTEOSA-N
- Inchi
- InChI=1S/C20H23NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1
- Isomeric Smiles
- COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)OC
- Cas Id
- 30413-84-4
- Ob Score
- 52.5010
- Mol Logp
- 3.0735
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.9300
- Polar Surface Area
- 51.1600
- Molecular Volume
- 279.5400
- Alogp
- 3.3740
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Corydalmine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Corydalmine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Corydalmine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Corydalmine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Corydalmine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Corydalmine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kikemanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kikemanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kikemanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kikemanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
菊花黄连
Role
TCM_name
Source
TCMBank
Preferred
No
Name
菊花黄连;延胡索(元胡)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JU HUA HUANG LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
JU HUA HUANG LIAN;YAN HU SUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yellowflower Corydalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Yellowflower Corydalis;Yanhusuo
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-corydalmine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(13aS)-2,3,9-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(13aS)-2,3,9-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
30413-84-4
Role
alias
Source
HERB_v2
Preferred
No
Name
30413-84-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL448891
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL448891
Role
alias
Source
HERB_v2
Preferred
No
Name
Corydalmine
Role
alias
Source
HERB_v2
Preferred
No
Name
DV8DX4568D
Role
alias
Source
itcmdb_public
Preferred
No
Name
DV8DX4568D
Role
alias
Source
HERB_v2
Preferred
No
Name
Kikemanin
Role
alias
Source
HERB_v2
Preferred
No
Name
Kikemanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-CORYDALMINE
Role
alias
Source
HERB_v2
Preferred
No
Name
L-CORYDALMINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEFFERINE
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEFFERINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
corydalmine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Corydalmine菊花黄连菊花黄连;延胡索(元胡)JU HUA HUANG LIANJU HUA HUANG LIAN;YAN HU SUOYellowflower CorydalisYellowflower Corydalis;Yanhusuo(-)-corydalmine(13aS)-2,3,9-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol30413-84-4CHEMBL448891DV8DX4568DKikemaninL-CORYDALMINESCHEFFERINE
Cross References
Trusted external identifiers retained for this final record.
Cas
30413-84-4
Herb
HBIN021547HBIN032185
Npass
NPC184026
Tcmid
314034104
Tcmsp
MOL004196
Sym Map
SMIT06158
Tcm Id
22186
Pub Chem
161665531609371524563
Tcmbank
TCMBANKIN023946TCMBANKIN043186TCMBANKIN052566
Etcm Ingredient
CorydalmineKikemanine
Itcmdb Generated
ITX-INGREDIENT-20D0036C4037ITX-INGREDIENT-43EAA7B4EF19ITX-INGREDIENT-59EE2E59B7B9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.62346
Jx
1.71583
Jy
1.79157
Bic
0.71223
Cic
1.02039
Phi
4.35134
Sic
0.78027
Log D
3.373
Sc 0
25
Sc 1
28
Sc 2
41
Type
Other ingredients
Alog P
3.374
Chi 0
17.5517
Chi 1
12.1557
Chi 2
10.7554
In Ch I
InChI=1S/C20H23NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1
Mol Wt
341.407
Pmi X
134.794134.799
Cas Id
30413-84-4
Energy
37.637.63
Sc 3 C
10
Sc 3 P
60
Smiles
C([H])([H])([H])Oc1c([H])c(C([H])([H])C([H])([H])N(C([H])([H])c(c(OC([H])([H])[H])c(O[H])c([H])c2[H])c2C3([H])[H])[C@@]34[H])c4c([H])c1OC([H])([H])[H]COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)OCc1(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])N(C([H])([H])c(c(OC([H])([H])[H])c(O[H])c([H])c2[H])c2C3([H])[H])[C@@]34[H])c4c([H])c1OC([H])([H])[H]
Zagreb
138
Chi 3 C
1.61336
Chi 3 P
10.0654
Chi V 0
14.8343
Chi V 1
8.52434
Chi V 2
6.60201
Kappa 1
18.3673
Kappa 2
7.55264
Kappa 3
3.22666
Mol Log P
3.073500000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
96.585
Chi 3 Ch
0
Dipole X
1.304261.30435
Dipole Y
0.171130.17115
Dipole Z
-0.32428-0.32444
Iac Mean
1.44995
In Ch Ikey
DIHXHTWYVOYYDC-INIZCTEOSA-N
Is Chiral
0
Ob Score
52.50152.50129352.50129308
Suppress
0
Tcm Name
菊花黄连菊花黄连;延胡索(元胡)
Admet Bbb
0.082
Chi V 3 C
0.82966
Chi V 3 P
5.42884
Es Sum D O
0
Es Sum T N
0
E Adj Equ
378.974
E Adj Mag
521.319
Hba Count
3
Hbd Count
1
Iac Total
69.5977
Jurs Rasa
0.8154
Jurs Rncg
0.18389
Jurs Rncs
7.2116
Jurs Rpcg
0.17608
Jurs Rpcs
1.31836
Jurs Rpsa
0.18459
Jurs Sasa
521.91
Jurs Tasa
425.569
Jurs Tpsa
96.3412
Num Atoms
25
Num Bonds
28
Num Rings
4
Shadow Xy
96.157796.161
Shadow Xz
51.553651.5559
Shadow Yz
31.344731.3688
Shadow Nu
3.697483.70044
Tcm Name2
JU HUA HUANG LIANJU HUA HUANG LIAN;YAN HU SUO
V Adj Equ
271.958
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/1655.mol2/TCM_database/2003_3d_all/4704.mol2
Reference
66, 1756
Chi V 3 Ch
0
Dipole Mag
1.354821.35495
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
10.072
Es Sum Ss O
16.408
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.6947
Kappa 2 Am
6.51607
Kappa 3 Am
2.68604
Num Hdonors
1
Num Chains
4
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
7.969
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
7.35
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
4.965
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.456
Jurs Dpsa 1
26.3541
Jurs Dpsa 3
49.5531
Jurs Fnsa 1
0.47475
Jurs Fnsa 2
-0.92463
Jurs Fnsa 3
-0.07245
Jurs Fpsa 1
0.52524
Jurs Fpsa 2
0.32595
Jurs Fpsa 3
0.0225
Jurs Pnsa 1
247.778
Jurs Pnsa 2
-482.569
Jurs Pnsa 3
-37.8099
Jurs Ppsa 1
274.132
Jurs Ppsa 3
11.7433
Jurs Wnsa 1
129.318
Jurs Wnsa 2
-251.858
Jurs Wnsa 3
-19.7334
Jurs Wpsa 1
143.072
Jurs Wpsa 3
6.12894
Num Pi Bonds
0
Tcm Name En
Yellowflower Corydalis Yellowflower Corydalis;Yanhusuo
Admet Psa 2 D
50.958
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
1
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.632
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.31
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
3.374
Admet Ext Ppb
-8.8725
Drug Likeness
0.93
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
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
23
Num Ring Bonds
21
Organic Count
25
Rad Of Gyration
3.31053.31056
Shadow Xyfrac
0.63984
Shadow Xzfrac
0.76250.76306
Shadow Yzfrac
0.77178
Strain Energy
33.8833.91
Es Count Ss Ch2
4
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
341.163
Molecular Sasa
551.696
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.811515.8116
Shadow Ylength
9.504689.50495
Shadow Zlength
4.272884.27628
Admet Bbb Level
1
Isomeric Smiles
COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)OC
Molecular Savol
481.392
Molecule Weight
340.45
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.72979
Admet Solubility
-4.618
Canonical Smiles
COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)OC
Herb Alias Names
30413-84-4(-)-corydalmineSCHEFFERINEDV8DX4568DL-CORYDALMINECORYDALMINE, (-)-(13aS)-2,3,9-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-olCHEMBL448891Kikemanin
Minimized Energy
3.72
Molecular Weight
341.160
Molecular Volume
279.54279.88
Molecular Weight
341.4341.401
Num Macro Chains
0
Molecular Formula
C20H23NO4
Molecular Formula
C20H23NO4
Molecular Formula
C20H23NO4
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
65.3701
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.817
Admet Ext Hepatotoxic
-2.75403
Admet Unknown Alog P98
0
Molecular Surface Area
351.59
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
51.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.118
Admet Ext Ppb Applicability#Md
10.2948
Fda Maximum Daily Dose (Fdamdd)
0.9110.964
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.4612
Admet Ext Ppb Applicability#Mdpvalue
0.817538
Molecular Fractional Polar Surface Area
0.145
Admet Ext Hepatotoxic Applicability#Md
9.07326
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.009069
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.420368
Quantitative Estimate Of Drug Likeness（Qed）
0.930