Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 15Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15269
- Core Entity Id
- 20137
- Source Entity Count
- 1
- Preferred Name
- Corydaline
- Name En
- Pubchem Id
- 101301
- Smiles Canonical
- COc1cc2c(cc1OC)[C@@H]1[C@@H](OC)c3ccc(OC)c(OC)c3CN1CC2
- Molecular Formula
- C22H27NO4
- Molecular Weight
- 369.4610
- Inchikey
- VRSRXLJTYQVOHC-YEJXKQKISA-N
- Inchi
- InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC
- Cas Id
- 518-69-4
- Ob Score
- 65.8355
- Mol Logp
- 3.9375
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8160
- Polar Surface Area
- 40.1600
- Molecular Volume
- 315.9000
- Alogp
- 3.1760
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-Corydaline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-corydaline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Corydaline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Corydaline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Corydaline?
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
延胡索
Role
TCM_name
Source
TCMBank
Preferred
No
Name
长矩延胡索
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG JU YAN HU SUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Longspur Corydalis*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
YAN HU SUO
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline
Role
alias
Source
TCMBank
Preferred
No
Name
(13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
(13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
(13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinoline
Role
alias
Source
TCMBank
Preferred
No
Name
13abeta-Berbine, 2,3,9,10-tetramethoxy-13alpha-methyl- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2,3,9,10-tetramethoxy-13beta-methyl-13abeta-berbine
Role
alias
Source
TCMBank
Preferred
No
Name
2,3,9-Trimethoxy-5,6,13,13a-tetrahydro-8H-dibenzo[a,g]quinolizin-10-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2,3,9-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol
Role
alias
Source
TCMBank
Preferred
No
Name
5-21-06-00173 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
518-69-4
Role
alias
Source
HERB_v2
Preferred
No
Name
518-69-4
Role
alias
Source
TCMBank
Preferred
No
Name
518-69-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-Dibenzo(a,g)quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-13-methyl-, (13S-E)-
Role
alias
Source
TCMBank
Preferred
No
Name
6H-Dibenzo(a,g)quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-13-methyl-, (13S-trans)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
6MUC9717YK
Role
alias
Source
HERB_v2
Preferred
No
Name
6MUC9717YK
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSTV0
Role
alias
Source
TCMBank
Preferred
No
Name
ACon0_001192
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000349
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0096972
Role
alias
Source
TCMBank
Preferred
No
Name
C15530
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:14027
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1209608
Role
alias
Source
TCMBank
Preferred
No
Name
CORYDALINE
Role
alias
Source
TCMBank
Preferred
No
Name
Corydaline
Role
alias
Source
HERB_v2
Preferred
No
Name
Corydaline DL-form [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Corydaline DL-form [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Corydaline, (+/-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000624
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 406036
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-298182
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-298182
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL12667453
Role
alias
Source
TCMBank
Preferred
No
Name
d-Corydaline
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Corydaline
Role
alias
Source
itcmdb_public
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-CorydalineCorydaline?延胡索长矩延胡索CHANG JU YAN HU SUOLongspur Corydalis*YAN HU SUO(13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline(13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline(13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinoline13abeta-Berbine, 2,3,9,10-tetramethoxy-13alpha-methyl- (8CI)2,3,9,10-tetramethoxy-13beta-methyl-13abeta-berbine2,3,9-Trimethoxy-5,6,13,13a-tetrahydro-8H-dibenzo[a,g]quinolizin-10-ol2,3,9-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol5-21-06-00173 (Beilstein Handbook Reference)518-69-46H-Dibenzo(a,g)quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-13-methyl-, (13S-E)-6H-Dibenzo(a,g)quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-13-methyl-, (13S-trans)- (9CI)6MUC9717YKAC1NSTV0ACon0_001192ACon1_000349BRN 0096972C15530CHEBI:14027CHEMBL1209608Corydaline DL-form [MI]Corydaline, (+/-)-MEGxp0_000624NSC 406036NSC-298182SCHEMBL12667453d-Corydaline8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
518-69-4
Herb
HBIN021544HBIN021545HBIN021546
Npass
NPC2663NPC7467
Tcmid
23558242913855741034104
Tcmsp
MOL004195
Sym Map
SMIT02076SMIT02662SMIT06157SMIT14760SMIT19576
Tcm Id
51395478
Pub Chem
101301
Tcmbank
TCMBANKIN035042TCMBANKIN041250TCMBANKIN052564
Etcm Ingredient
(+)-CorydalineCorydaline
Itcmdb Generated
ITX-INGREDIENT-637C4C4239B8ITX-INGREDIENT-6F909063A1CEITX-INGREDIENT-9CA0C87DE230
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.535583.5697
Jx
1.763441.78166
Jy
1.843561.87976
Bic
0.678680.69047
Cic
1.185181.27177
Phi
5.05385.51115
Sic
0.735450.75074
Log D
3.1763.918
Sc 0
2728
Sc 1
3031
Sc 2
4445
Type
Other ingredients
Alog P
3.1763.918
Chi 0
19.12919.8361
Chi 1
13.121313.6593
Chi 2
11.387111.6001
In Ch I
InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1
Mol Wt
369.4610000000001
Pmi X
152.243179.584
Cas Id
518-69-4
Energy
35.5442.47
Sc 3 C
11
Sc 3 P
6668
Smiles
c1(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])N(C([H])([H])c(c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c2[H])c2[C@]3([H])OC([H])([H])[H])[C@@]34[H])c4c([H])c1OC([H])([H])[H]c1([H])c([H])c([C@]([H])(C([H])([H])[H])[C@]([H])(c(c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2[H])c2C([H])([H])C3([H])[H])N3C4([H])[H])c4c(OC([H])([H])[H])c1OC([H])([H])[H]
Zagreb
148152
37 Flag
37
Chi 3 C
1.624851.68122
Chi 3 P
10.877611.1109
Chi V 0
16.665617.0739
Chi V 1
9.350669.41727
Chi V 2
7.096477.22884
C Count
22
Kappa 1
20.2821.2404
Kappa 2
8.393599.01333
Kappa 3
3.438013.65484
Mol Log P
3.937500000000002
N Count
1
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
105.826107.313
Chi 3 Ch
0
Dipole X
-1.576671.17591
Dipole Y
0.440880.47467
Dipole Z
0.281740.59341
Iac Mean
1.412491.45228
In Ch Ikey
VRSRXLJTYQVOHC-YEJXKQKISA-N
Is Chiral
0
Ob Score
65.83547904
Suppress
01
Tcm Name
延胡索长矩延胡索
Admet Bbb
0.0680.439
Chi V 3 C
0.85660.95522
Chi V 3 P
5.918856.0358
Es Sum D O
0
Es Sum T N
0
E Adj Equ
415.72431.052
E Adj Mag
568.43584.267
Hba Count
45
Hbd Count
0
Iac Total
76.274579.8757
Jurs Rasa
0.866010.89114
Jurs Rncg
0.165330.17493
Jurs Rncs
1.42451.48808
Jurs Rpcg
0.131350.16336
Jurs Rpcs
1.01521.14424
Jurs Rpsa
0.108850.13398
Jurs Sasa
563.925565.638
Jurs Tasa
488.366504.065
Jurs Tpsa
61.572775.5592
Num Atoms
2728
Num Bonds
3031
Num Rings
4
Shadow Xy
101.387108.963
Shadow Xz
53.966558.7204
Shadow Yz
32.683535.2546
Shadow Nu
2.933943.95506
Tcm Name2
CHANG JU YAN HU SUO
V Adj Equ
299.071312.765
V Adj Mag
354.413369.16
Mol2 Path
/TCM_database/2003_3d_all/1654.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/延胡索/structure/Corydaline.mol2
Reference
2, 4, 5501, 5507, 5508
Chi V 3 Ch
0
Dipole Mag
1.400081.66121
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
22.30428.31
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.596219.5136
Kappa 2 Am
7.337657.90794
Kappa 3 Am
2.90533.10029
Num Hdonors
0
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
8.2498.505
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
7.8468.519
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
8.479.098
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.4512.544
Jurs Dpsa 1
124.161193.501
Jurs Dpsa 3
41.72645.6555
Jurs Fnsa 1
0.328430.39024
Jurs Fnsa 2
-0.74428-0.7731
Jurs Fnsa 3
-0.048-0.05141
Jurs Fpsa 1
0.609750.67156
Jurs Fpsa 2
0.408880.56053
Jurs Fpsa 3
0.025760.02956
Jurs Pnsa 1
185.212220.738
Jurs Pnsa 2
-419.713-437.294
Jurs Pnsa 3
-27.1497-28.9858
Jurs Ppsa 1
344.899378.713
Jurs Ppsa 3
14.576416.6697
Jurs Wnsa 1
104.446124.858
Jurs Wnsa 2
-236.687-247.35
Jurs Wnsa 3
-15.3569-16.3458
Jurs Wpsa 1
195.088213.566
Jurs Wpsa 3
8.244949.40048
Num Pi Bonds
0
Tcm Name En
Longspur Corydalis*YAN HU SUO
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
Admet Psa 2 D
39.07248.002
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
45
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.6712.871
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.0010.657
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
56
Num H Donors
0
Admet Alog P98
3.1763.918
Admet Ext Ppb
-1.28093-3.07736
Drug Likeness
0.816
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
5
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
27
Num Ring Bonds
21
Organic Count
2728
Rad Of Gyration
3.404633.44106
Shadow Xyfrac
0.639380.67638
Shadow Xzfrac
0.620270.75919
Shadow Yzfrac
0.652290.80241
Strain Energy
31.7235.16
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
369.194385.189
Molecular Sasa
593.334610.024
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.665816.7672
Shadow Ylength
9.514679.6078
Shadow Zlength
4.239425.68034
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
1
Isomeric Smiles
C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC
Molecular Savol
515.127530.032
Molecule Weight
369.458|369.5
Num Atom Classes
2728
Num Bridge Bonds
0
Num H Acceptors
56
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.17799-4.72301
Admet Solubility
-4.707-5.433
Canonical Smiles
CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC
Herb Alias Names
518-69-4(+)-Corydaline(+/-)-Corydalined-CorydalineCorydaline, (+/-)-Corydaline DL-form [MI]NSC-2981826MUC9717YK(13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
Minimized Energy
3.827.31
Molecular Weight
369.190
Molecular Volume
315.9317.96
Molecular Weight
369.454385.453
Molecule Formula
C20H23NO4|C22H27NO4|C22H27NO5C22H27NO4
Num Macro Chains
0
Molecular Formula
C22H27NO4
Molecular Formula
C22H27NO4C22H27NO5
Molecular Formula
C22H27NO4
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
2728
Num Explicit Bonds
3031
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2076.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
45
Molecular Polar Sasa
35.899341.93
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.32-4.786
Admet Ext Hepatotoxic
-0.2603210.172178
Admet Unknown Alog P98
0
Molecular Surface Area
394.8410.57
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
01
Num H Acceptors Lipinski
56
Molecular Polar Surface Area
40.1649.39
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.060.068
Admet Ext Ppb Applicability#Md
10.22199.21776
Fda Maximum Daily Dose (Fdamdd)
0.8810.890
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.414412.1512
Admet Ext Ppb Applicability#Mdpvalue
0.8425220.991949
Molecular Fractional Polar Surface Area
0.1010.12
Admet Ext Hepatotoxic Applicability#Md
8.788659.53418
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0021210.009958
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.2188910.564598
Quantitative Estimate Of Drug Likeness（Qed）
0.816