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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Target: 12Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15271
- Core Entity Id
- 20140
- Source Entity Count
- 1
- Preferred Name
- Corydine
- Name En
- Pubchem Id
- 10153
- Smiles Canonical
- CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)OC)O)OC
- Molecular Formula
- C20H23NO4
- Molecular Weight
- 341.4070
- Inchikey
- IDQUPXZJURZAGF-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)19(22)18-16(12)13(21)9-11-5-6-14(23-2)20(25-4)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)OC)O)OC
- Cas Id
- 476-69-7
- Ob Score
- 37.1569
- Mol Logp
- 3.1701
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.9290
- Polar Surface Area
- 51.1600
- Molecular Volume
- 285.3700
- Alogp
- 3.3080
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-corydine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Corydine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Corydine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Corydine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Corydine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
小角海罂粟;延胡索;马长里紫堇;齿瓣延胡索;海罂粟;丁克拉千金藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
海罂粟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI YING SU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIAO JIAO HAI YING SU;YAN HU SUO;MA CHANG LI ZI JIN;CHI BAN YAN HU SUO;HAI YING SU;DING KE LA QIAN JIN TENG;LUO BO HUA LING CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BIack-spot Hornpoppy;Marschall Corydalis * ;Toothedpetal Corydalis ;CiIiate Hornpoppy*;DinkIage Stephania*;Lobb Poppy*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Ciliate Hornpoppy*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-(S)-Corydine
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-Corydine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6Ars)-5,6,6a,7-tetrahydro-2,10,11-trimethoxy-6-methyl-4H-dibenzo(de,g)quinolin-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-(+)-Corydine
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(+)-Corydine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hydroxy-2,10,11-trimethoxy-6a.alpha.-aporphine
Role
alias
Source
TCMBank
Preferred
No
Name
2,10,11-Trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol, (S)- #
Role
alias
Source
TCMBank
Preferred
No
Name
2,10,11-Trimethoxy-6a.alpha.-aporphin-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2505-56-8
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,15-TRIMETHOXY-10-METHYL-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(17),2(7),3,5,13,15-HEXAEN-16-OL
Role
alias
Source
TCMBank
Preferred
No
Name
476-69-7
Role
alias
Source
HERB_v2
Preferred
No
Name
476-69-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-Dibenzo(de,g)quinolin-1-ol, 5,6,6a,7-tetrahydro-2,10,11-trimethoxy-6-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-Dibenzo(de,g)quinolin-1-ol, 5,6,6a,7-tetrahydro-2,10,11-trimethoxy-6-methyl-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-Dibenzo[de,g]quinolin-1-ol, 5,6,6a,7-tetrahydro-2,10,11-trimethoxy-6-methyl-, (6aS)-
Role
alias
Source
TCMBank
Preferred
No
Name
5-21-06-00134 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
6a-alpha-APORPHIN-1-OL, 2,10,11-TRIMETHOXY-
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L390N
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016023672
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0095568
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2002847
Role
alias
Source
TCMBank
Preferred
No
Name
Corydine
Role
alias
Source
HERB_v2
Preferred
No
Name
Corytuberine methyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
DL-Corydine
Role
alias
Source
TCMBank
Preferred
No
Name
Glaucentrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Glaucentrin
Role
alias
Source
TCMBank
Preferred
No
Name
Glaucentrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glaucentrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glaucentrine
Role
alias
Source
HERB_v2
Preferred
No
Name
Glaucentrine
Role
alias
Source
TCMBank
Preferred
No
Name
IDQUPXZJURZAGF-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-2539231400
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-742-663
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00384558-01!2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_031859
Role
alias
Source
TCMBank
Preferred
No
Name
NP-011329
Role
alias
Source
TCMBank
Preferred
No
Name
NSC688261
Role
alias
Source
TCMBank
Preferred
No
Name
O(11)-Methylcorytuberine
Role
alias
Source
TCMBank
Preferred
No
Name
O(sup 11)-Methylcorytuberine
Role
alias
Source
HERB_v2
Preferred
No
Name
O(sup 11)-Methylcorytuberine
Role
alias
Source
TCMBank
Preferred
No
Name
O(sup 11)-Methylcorytuberine
Role
alias
Source
itcmdb_public
Preferred
No
Name
O11-Methylcorytuberine
Role
alias
Source
HERB_v2
Preferred
No
Name
O11-Methylcorytuberine
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL11250050
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-48890
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-1O1D15OP5R
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-1O1D15OP5R
Role
alias
Source
HERB_v2
Preferred
No
Name
corydine
Role
alias
Source
TCMBank
Preferred
No
Name
d-Corydine
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Corydine
Role
alias
Source
TCMBank
Preferred
No
Name
d-Corydine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-corydine小角海罂粟;延胡索;马长里紫堇;齿瓣延胡索;海罂粟;丁克拉千金藤海罂粟HAI YING SUXIAO JIAO HAI YING SU;YAN HU SUO;MA CHANG LI ZI JIN;CHI BAN YAN HU SUO;HAI YING SU;DING KE LA QIAN JIN TENG;LUO BO HUA LING CAOBIack-spot Hornpoppy;Marschall Corydalis * ;Toothedpetal Corydalis ;CiIiate Hornpoppy*;DinkIage Stephania*;Lobb Poppy*Ciliate Hornpoppy*(+)-(S)-Corydine(6Ars)-5,6,6a,7-tetrahydro-2,10,11-trimethoxy-6-methyl-4H-dibenzo(de,g)quinolin-1-ol(S)-(+)-Corydine1-Hydroxy-2,10,11-trimethoxy-6a.alpha.-aporphine2,10,11-Trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol, (S)- #2,10,11-Trimethoxy-6a.alpha.-aporphin-1-ol2505-56-83,4,15-TRIMETHOXY-10-METHYL-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(17),2(7),3,5,13,15-HEXAEN-16-OL476-69-74H-Dibenzo(de,g)quinolin-1-ol, 5,6,6a,7-tetrahydro-2,10,11-trimethoxy-6-methyl-4H-Dibenzo(de,g)quinolin-1-ol, 5,6,6a,7-tetrahydro-2,10,11-trimethoxy-6-methyl-, (S)-4H-Dibenzo[de,g]quinolin-1-ol, 5,6,6a,7-tetrahydro-2,10,11-trimethoxy-6-methyl-, (6aS)-5-21-06-00134 (Beilstein Handbook Reference)6a-alpha-APORPHIN-1-OL, 2,10,11-TRIMETHOXY-AC1L390NAKOS016023672BRN 0095568CHEMBL2002847Corytuberine methyl etherDL-CorydineGlaucentrinGlaucentrineIDQUPXZJURZAGF-UHFFFAOYSA-NMCULE-2539231400MolPort-001-742-663NCGC00384558-01!2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-olNCI60_031859NP-011329NSC688261O(11)-MethylcorytuberineO(sup 11)-MethylcorytuberineO11-MethylcorytuberineSCHEMBL11250050STOCK1N-48890UNII-1O1D15OP5Rd-Corydine
Cross References
Trusted external identifiers retained for this final record.
Cas
476-69-7
Herb
HBIN021549HBIN021550HBIN021551
Npass
NPC117188NPC145832
Tcmid
308134106
Tcmsp
MOL004197
Sym Map
SMIT06159SMIT14762
Tcm Id
189679833
Pub Chem
10153111119
Tcmbank
TCMBANKIN006767TCMBANKIN039341TCMBANKIN051233TCMBANKIN061331
Etcm Ingredient
(+)-corydine(-)-corydineCorydine
Itcmdb Generated
ITX-INGREDIENT-100FABDF4B26ITX-INGREDIENT-192ED610D868ITX-INGREDIENT-69399AB0D224ITX-INGREDIENT-E17A891C38C8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78346
Jx
2.03609
Jy
2.12428
Bic
0.74368
Cic
0.86039
Phi
4.13776
Sic
0.81472
Log D
3.158
Sc 0
25
Sc 1
28
Sc 2
42
Alog P
3.308
Chi 0
17.7148
Chi 1
12.1001
Chi 2
10.7873
In Ch I
InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)19(22)18-16(12)13(21)9-11-5-6-14(23-2)20(25-4)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1
Mol Wt
341.4070000000001
Pmi X
252.533
Cas Id
476-69-7
Energy
83.44
Sc 3 C
11
Sc 3 P
64
Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)OC)O)OCc1(OC([H])([H])[H])c(OC([H])([H])[H])c(c2c(c(C([H])([H])C([H])([H])N3C([H])([H])[H])c([H])c(OC([H])([H])[H])c2O[H])[C@]3([H])C4([H])[H])c4c([H])c1[H]
Zagreb
140
Chi 3 C
1.70031
Chi 3 P
10.255
Chi V 0
15.0499
Chi V 1
8.47442
Chi V 2
6.66095
Kappa 1
18.3673
Kappa 2
7.19727
Kappa 3
2.83593
Mol Log P
3.170100000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
97.109
Chi 3 Ch
0
Dipole X
1.57087
Dipole Y
0.04846
Dipole Z
-0.49963
Iac Mean
1.44995
In Ch Ikey
IDQUPXZJURZAGF-ZDUSSCGKSA-N
Is Chiral
0
Ob Score
37.15694537.1569450337.157
Suppress
1
Tcm Name
小角海罂粟;延胡索;马长里紫堇;齿瓣延胡索;海罂粟;丁克拉千金藤海罂粟
Admet Bbb
0.062
Chi V 3 C
0.89993
Chi V 3 P
5.50501
Es Sum D O
0
Es Sum T N
0
E Adj Equ
385.13
E Adj Mag
536.955
Hba Count
3
Hbd Count
1
Iac Total
69.5977
Jurs Rasa
0.87271
Jurs Rncg
0.18531
Jurs Rncs
4.01097
Jurs Rpcg
0.17474
Jurs Rpcs
1.26617
Jurs Rpsa
0.12728
Jurs Sasa
504.245
Jurs Tasa
440.061
Jurs Tpsa
64.184
Num Atoms
25
Num Bonds
28
Num Rings
4
Shadow Xy
94.5315
Shadow Xz
46.1477
Shadow Yz
40.5833
Shadow Nu
2.58998
Tcm Name2
HAI YING SUXIAO JIAO HAI YING SU;YAN HU SUO;MA CHANG LI ZI JIN;CHI BAN YAN HU SUO;HAI YING SU;DING KE LA QIAN JIN TENG;LUO BO HUA LING CAO
V Adj Equ
271.958
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/1657.mol2/TCM_database/2007_3d_all/04106.mol2
Reference
5, 6, 6585, 6, 658, 5457
Chi V 3 Ch
0
Dipole Mag
1.64912
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
10.973
Es Sum Ss O
16.616
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.6947
Kappa 2 Am
6.19623
Kappa 3 Am
2.35188
Num Hdonors
1
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
5.982
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
7.331
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
7.002
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.358
Jurs Dpsa 1
-18.7771
Jurs Dpsa 3
37.5291
Jurs Fnsa 1
0.51861
Jurs Fnsa 2
-1.00085
Jurs Fnsa 3
-0.05329
Jurs Fpsa 1
0.48138
Jurs Fpsa 2
0.31121
Jurs Fpsa 3
0.02113
Jurs Pnsa 1
261.511
Jurs Pnsa 2
-504.67
Jurs Pnsa 3
-26.8699
Jurs Ppsa 1
242.734
Jurs Ppsa 3
10.6592
Jurs Wnsa 1
131.866
Jurs Wnsa 2
-254.477
Jurs Wnsa 3
-13.549
Jurs Wpsa 1
122.397
Jurs Wpsa 3
5.37483
Num Pi Bonds
0
Tcm Name En
BIack-spot Hornpoppy;Marschall Corydalis * ;Toothedpetal Corydalis ;CiIiate Hornpoppy*;DinkIage Stephania*;Lobb Poppy* Ciliate Hornpoppy*
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
2.818
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.25
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
3.308
Admet Ext Ppb
-2.00522
Drug Likeness
0.929
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
4
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
20
Organic Count
25
Rad Of Gyration
2.85221
Shadow Xyfrac
0.62382
Shadow Xzfrac
0.69755
Shadow Yzfrac
0.69363
Strain Energy
43.52
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
341.163
Molecular Sasa
546.412
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0899
Shadow Ylength
11.5765
Shadow Zlength
5.05402
Admet Bbb Level
1
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)OC)O)OC
Molecular Savol
476.793
Molecule Weight
341.44
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.631438
Admet Solubility
-4.649
Canonical Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)OC)O)OC
Herb Alias Names
476-69-7Glaucentrin(+)-CorydineGlaucentrined-Corydine(S)-(+)-CorydineO(sup 11)-MethylcorytuberineO11-MethylcorytuberineUNII-1O1D15OP5R
Minimized Energy
39.92
Molecular Weight
341.160
Molecular Volume
285.37
Molecular Weight
341.4341.401
Molecule Formula
C20H23NO4
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
Link Ingredient Id
6159.0
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
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.747
Admet Ext Hepatotoxic
0.473775
Admet Unknown Alog P98
0
Molecular Surface Area
355.73
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
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
51.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.119
Admet Ext Ppb Applicability#Md
9.36649
Fda Maximum Daily Dose (Fdamdd)
0.8890.9310.936
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7459
Admet Ext Ppb Applicability#Mdpvalue
0.98589
Molecular Fractional Polar Surface Area
0.143
Admet Ext Hepatotoxic Applicability#Md
9.07296
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005058
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.420517
Quantitative Estimate Of Drug Likeness（Qed）
0.929