Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32726
- Core Entity Id
- 39569
- Source Entity Count
- 1
- Preferred Name
- (s)-canadine
- Name En
- Pubchem Id
- 21171
- Smiles Canonical
- COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC
- Molecular Formula
- C20H21NO4
- Molecular Weight
- 339.3910
- Inchikey
- VZTUIEROBZXUFA-INIZCTEOSA-N
- Inchi
- InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1
- Isomeric Smiles
- COC1=C(C2=C(C[C@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC
- Cas Id
- 5096-57-1
- Ob Score
- 53.8340
- Mol Logp
- 3.0880
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8410
- Polar Surface Area
- 40.1600
- Molecular Volume
- 274.3900
- Alogp
- 3.4000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(?)-Tetrahydroberberine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(S)-Canadine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-Tetrahydroberberine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-tetrahydroberberine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-tetrahydroberberine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(S)-Canadine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(S)-Canadine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(s)-canadine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(s)-canadine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(−)-Tetrahydroberberine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tetrahydroberberine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-Canadine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Canadine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Tetrahydroberberine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Tetrahydroberberine
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(-)-Canadine
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(-)-Canadine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(-)-Tetrahydroberberine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Tetrahydroberberine
Role
alias
Source
HERB_v2
Preferred
No
Name
5096-57-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
5096-57-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:16592
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:16592
Role
alias
Source
HERB_v2
Preferred
No
Name
Canadine l-form
Role
alias
Source
HERB_v2
Preferred
No
Name
Canadine l-form
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q97V5BUT9D
Role
alias
Source
HERB_v2
Preferred
No
Name
Q97V5BUT9D
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-(-)-THB
Role
preferred
Source
TCMBank
Preferred
Yes
Name
延胡索
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAN HU SUO
Role
TCM_name_en
Source
TCMBank
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.
(?)-Tetrahydroberberine(-)-Tetrahydroberberine(−)-TetrahydroberberineTetrahydroberberine(-)-Canadine(S)-(-)-Canadine(S)-(-)-Tetrahydroberberine(S)-Tetrahydroberberine5096-57-1CHEBI:16592Canadine l-formQ97V5BUT9Dl-(-)-THB延胡索YAN HU SUO8.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
5096-57-1
Herb
HBIN043289HBIN046055
Npass
NPC216459NPC221652
Tcmid
32018
Tcmsp
MOL001455
Sym Map
SMIT03871SMIT19945
Pub Chem
21171
Tcmbank
TCMBANKIN045343TCMBANKIN013457
Etcm Ingredient
(-)-Tetrahydroberberine(S)-Canadine
Itcmdb Generated
ITX-INGREDIENT-2F8E7B5D2FE4ITX-INGREDIENT-727EF7898F92ITX-INGREDIENT-9AB584815F9CITX-INGREDIENT-ABA9E65B59B0ITX-INGREDIENT-D9C5CD58A917
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.50927
Jx
1.51742
Jy
1.58939
Bic
0.68416
Cic
1.13458
Phi
3.65559
Sic
0.75568
Log D
3.268
Sc 0
25
Sc 1
29
Sc 2
43
Type
Other ingredients
Alog P
3.4
Chi 0
16.9659
Chi 1
12.2795
Chi 2
11.0608
In Ch I
InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1
Mol Wt
339.3910000000001
Pmi X
122.729
Cas Id
5096-57-1
Energy
54.69
Sc 3 C
10
Sc 3 P
64
Smiles
c12c(OC([H])([H])O1)c([H])c3c(C([H])([H])C([H])([H])N(C([H])([H])c(c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c4[H])c4C5([H])[H])[C@]35[H])c2[H]
Zagreb
144
37 Flag
37
Chi 3 C
1.54433
Chi 3 P
10.4809
Chi V 0
14.5025
Chi V 1
8.67396
Chi V 2
6.78342
C Count
20
Kappa 1
17.1225
Kappa 2
6.86641
Kappa 3
2.83593
Mol Log P
3.088000000000001
N Count
1
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
94.195
Chi 3 Ch
0
Dipole X
1.21952
Dipole Y
-4.15387
Dipole Z
-0.26707
Iac Mean
1.46536
In Ch Ikey
VZTUIEROBZXUFA-INIZCTEOSA-N
Is Chiral
0
Ob Score
53.83453.83441524
Suppress
0
Tcm Name
延胡索(元胡)
Admet Bbb
0.279
Chi V 3 C
0.82404
Chi V 3 P
5.62244
Es Sum D O
0
Es Sum T N
0
E Adj Equ
400.414
E Adj Mag
552.659
Hba Count
4
Hbd Count
0
Iac Total
67.4066
Jurs Rasa
0.84212
Jurs Rncg
0.1849
Jurs Rncs
2.02085
Jurs Rpcg
0.21215
Jurs Rpcs
10.5043
Jurs Rpsa
0.15787
Jurs Sasa
512.524
Jurs Tasa
431.607
Jurs Tpsa
80.9166
Num Atoms
25
Num Bonds
29
Num Rings
5
Shadow Xy
93.014
Shadow Xz
51.8126
Shadow Yz
27.2776
Shadow Nu
3.90259
Tcm Name2
YAN HU SUO
V Adj Equ
278.592
V Adj Mag
339.763
Mol2 Path
/TCM_database/2007_3d_all/21056.mol2
Reference
2, 5364, 5508
Chi V 3 Ch
0
Dipole Mag
4.33741
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
22.276
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.4914
Kappa 2 Am
5.89938
Kappa 3 Am
2.35188
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.533
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
8.779
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
3.408
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.536
Jurs Dpsa 1
14.4863
Jurs Dpsa 3
47.8284
Jurs Fnsa 1
0.48586
Jurs Fnsa 2
-0.91061
Jurs Fnsa 3
-0.06004
Jurs Fpsa 1
0.51413
Jurs Fpsa 2
0.38432
Jurs Fpsa 3
0.03328
Jurs Pnsa 1
249.019
Jurs Pnsa 2
-466.706
Jurs Pnsa 3
-30.7697
Jurs Ppsa 1
263.505
Jurs Ppsa 3
17.0588
Jurs Wnsa 1
127.628
Jurs Wnsa 2
-239.198
Jurs Wnsa 3
-15.7702
Jurs Wpsa 1
135.053
Jurs Wpsa 3
8.74302
Num Pi Bonds
0
Tcm Name En
Yanhusuo
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
Admet Psa 2 D
39.072
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
4.254
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.378
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
3.4
Admet Ext Ppb
-0.935343
Drug Likeness
0.841
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
2
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
25
Organic Count
25
Rad Of Gyration
4.15681
Shadow Xyfrac
0.68023
Shadow Xzfrac
0.79047
Shadow Yzfrac
0.77851
Strain Energy
40.67
Es Count Ss Ch2
5
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
339.147
Molecular Sasa
539.36
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.9937
Shadow Ylength
8.5495
Shadow Zlength
4.09823
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
1
Isomeric Smiles
COC1=C(C2=C(C[C@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC
Molecular Savol
471.81
Molecule Weight
339.42
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.06031
Admet Solubility
-5.229
Canonical Smiles
COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC
Herb Alias Names
5096-57-1Canadine l-form(-)-Canadine(S)-Tetrahydroberberine(S)-(-)-Canadine(-)-Tetrahydroberberine(S)-(-)-TetrahydroberberineQ97V5BUT9DCHEBI:16592
Minimized Energy
14.02
Molecular Weight
339.150
Molecular Volume
274.39
Molecular Weight
339.385
Num Macro Chains
0
Molecular Formula
C20H21NO4
Molecular Formula
C20H21NO4
Molecular Formula
C20H21NO4
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
35.8993
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.7
Admet Ext Hepatotoxic
-0.521158
Admet Unknown Alog P98
0
Molecular Surface Area
330.57
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
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
40.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.066
Admet Ext Ppb Applicability#Md
9.30301
Fda Maximum Daily Dose (Fdamdd)
0.9160.963
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.0256
Admet Ext Ppb Applicability#Mdpvalue
0.988833
Molecular Fractional Polar Surface Area
0.121
Admet Ext Hepatotoxic Applicability#Md
8.16673
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002789
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.836767
Quantitative Estimate Of Drug Likeness（Qed）
0.841