Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22508
- Core Entity Id
- 28203
- Source Entity Count
- 1
- Preferred Name
- Isocorypalmine
- Name En
- Pubchem Id
- 440229
- Smiles Canonical
- COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2
- Molecular Formula
- C20H23NO4
- Molecular Weight
- 341.4070
- Inchikey
- KDFKJOFJHSVROC-INIZCTEOSA-N
- Inchi
- InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1
- Isomeric Smiles
- COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC
- Cas Id
- 483-34-1
- Ob Score
- 35.7680
- 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
- 280.2300
- Alogp
- 3.3740
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isocorypalmine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isocorypalmine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isocorypalmine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isocorypalmine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isocorypalmine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
延胡索(元胡); 凹陷紫堇; 白毛茛; 鸦片
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAN HU SUO; AO XIAN ZI JIN; BAI MAO GEN; YA PIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yanhusuo; Bulbous Corydalis; Opium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Isocorypalmine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Isocorypalmine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-3,9,10-Trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-3,9,10-Trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Isocorypalmine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Isocorypalmine
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Tetrahydrocolumbamine
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Tetrahydrocolumbamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
483-34-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
483-34-1
Role
alias
Source
HERB_v2
Preferred
No
Name
O10-Methylstepholidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
O10-Methylstepholidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetrahydro-columbamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetrahydrocolumbamine
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Isocorypalmine
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Isocorypalmine
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
Name
(13aS)-3,9,10-trimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinolin-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(13aS)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(13aS)-5,8,13,13a-tetrahydro-3,9,10-trimethoxy-6H-Dibenzo[a,g]quinolizin-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-THC
Role
alias
Source
TCMBank
Preferred
No
Name
1356-03-2
Role
alias
Source
TCMBank
Preferred
No
Name
13a-alpha-Berbin-2-ol, 3,9,10-trimethoxy- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2-O-Desmethyl-L-THP
Role
alias
Source
TCMBank
Preferred
No
Name
20504-94-3
Role
alias
Source
TCMBank
Preferred
No
Name
483-33-0
Role
alias
Source
TCMBank
Preferred
No
Name
5,8,13,13a-Tetrahydrocolumbamine
Role
alias
Source
TCMBank
Preferred
No
Name
6611AB
Role
alias
Source
TCMBank
Preferred
No
Name
6H-Dibenzo(a,g)quinolizin-2-ol, 5,8,13,13a-tetrahydro-3,9,10-trimethoxy-, (S)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L98XN
Role
alias
Source
TCMBank
Preferred
No
Name
ACM483341
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-84169
Role
alias
Source
TCMBank
Preferred
No
Name
AK103526
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016007096
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-64713
Role
alias
Source
TCMBank
Preferred
No
Name
AX8235065
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50429057
Role
alias
Source
TCMBank
Preferred
No
Name
C04118
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17772
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2334891
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8C0461
Role
alias
Source
TCMBank
Preferred
No
Name
Columbamine, tetrahydro- (7CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Corydalis L
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0670441
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0927
Role
alias
Source
TCMBank
Preferred
No
Name
KB-211380
Role
alias
Source
TCMBank
Preferred
No
Name
MX470OL19D
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-023-332-930
Role
alias
Source
TCMBank
Preferred
No
Name
S-TETRAHYDROCOLUMBAMINE
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL16035972
Role
alias
Source
TCMBank
Preferred
No
Name
ST24036047
Role
alias
Source
TCMBank
Preferred
No
Name
TC-153458
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-MX470OL19D
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-YHT108XMMM component KDFKJOFJHSVROC-INIZCTEOSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC30725153
Role
alias
Source
TCMBank
Preferred
No
Name
l-Tetrahydrocolumbamine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
延胡索(元胡); 凹陷紫堇; 白毛茛; 鸦片YAN HU SUO; AO XIAN ZI JIN; BAI MAO GEN; YA PIANYanhusuo; Bulbous Corydalis; Opium(-)-Isocorypalmine(S)-3,9,10-Trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-2-ol(S)-Isocorypalmine(S)-Tetrahydrocolumbamine483-34-1O10-MethylstepholidineTetrahydro-columbamineTetrahydrocolumbaminel-Isocorypalmine8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal(13aS)-3,9,10-trimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinolin-2-ol(13aS)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol(13aS)-5,8,13,13a-tetrahydro-3,9,10-trimethoxy-6H-Dibenzo[a,g]quinolizin-2-ol(S)-THC1356-03-213a-alpha-Berbin-2-ol, 3,9,10-trimethoxy- (8CI)2-O-Desmethyl-L-THP20504-94-3483-33-05,8,13,13a-Tetrahydrocolumbamine6611AB6H-Dibenzo(a,g)quinolizin-2-ol, 5,8,13,13a-tetrahydro-3,9,10-trimethoxy-, (S)- (9CI)AC1L98XNACM483341AJ-84169AK103526AKOS016007096ANW-64713AX8235065BDBM50429057C04118CHEBI:17772CHEMBL2334891CTK8C0461Columbamine, tetrahydro- (7CI)Corydalis LFT-0670441HY-N0927KB-211380MX470OL19DMolPort-023-332-930S-TETRAHYDROCOLUMBAMINESCHEMBL16035972ST24036047TC-153458UNII-MX470OL19DUNII-YHT108XMMM component KDFKJOFJHSVROC-INIZCTEOSA-NZINC30725153l-Tetrahydrocolumbamine
Cross References
Trusted external identifiers retained for this final record.
Cas
483-34-1
Herb
HBIN030613HBIN046062
Npass
NPC54379
Tcmid
11345
Tcmsp
MOL000790
Sym Map
SMIT03313SMIT16016
Tcm Id
1158214180
Pub Chem
440229
Tcmbank
TCMBANKIN052574TCMBANKIN061670
Etcm Ingredient
Isocorypalmine
Itcmdb Generated
ITX-INGREDIENT-4AD59A89C19CITX-INGREDIENT-99F205BD0B21
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.62346
Jx
1.70483
Jy
1.77989
Bic
0.71223
Cic
1.02039
Phi
4.35134
Sic
0.78027
Log D
3.367
Sc 0
25
Sc 1
28
Sc 2
41
Alog P
3.374
Chi 0
17.5517
Chi 1
12.1557
Chi 2
10.7554
In Ch I
InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1
Mol Wt
341.407
Pmi X
118.908
Cas Id
483-34-1
Energy
38.01
Sc 3 C
10
Sc 3 P
60
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])c2C3([H])[H])[C@@]34[H])c4c([H])c1O[H]
Zagreb
138
37 Flag
37
Chi 3 C
1.61336
Chi 3 P
10.0626
Chi V 0
14.8343
Chi V 1
8.52434
Chi V 2
6.60201
C Count
20
Kappa 1
18.3673
Kappa 2
7.55264
Kappa 3
3.22666
Mol Log P
3.073500000000001
N Count
1
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
96.585
Chi 3 Ch
0
Dipole X
-2.29242
Dipole Y
-0.1038
Dipole Z
-0.06898
Iac Mean
1.44995
In Ch Ikey
KDFKJOFJHSVROC-INIZCTEOSA-N
Is Chiral
0
Ob Score
35.76835.76844006
Suppress
1
Tcm Name
延胡索(元胡); 凹陷紫堇; 白毛茛; 鸦片
Admet Bbb
0.082
Chi V 3 C
0.82966
Chi V 3 P
5.42872
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
0.81439
Jurs Rncg
0.18389
Jurs Rncs
8.70906
Jurs Rpcg
0.1765
Jurs Rpcs
1.27893
Jurs Rpsa
0.1856
Jurs Sasa
522.558
Jurs Tasa
425.569
Jurs Tpsa
96.9885
Num Atoms
25
Num Bonds
28
Num Rings
4
Shadow Xy
96.1584
Shadow Xz
53.8523
Shadow Yz
27.5015
Shadow Nu
3.99273
Tcm Name2
YAN HU SUO; AO XIAN ZI JIN; BAI MAO GEN; YA PIAN
V Adj Equ
271.958
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/4382.mol2; /TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/延胡索/structure/Tetrahydrocolumbamine.mol2
Reference
2, 6, 660, 1521, 5418, 5508
Chi V 3 Ch
0
Dipole Mag
2.29579
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
10.222
Es Sum Ss O
16.335
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
7.955
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
7.323
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
4.954
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.456
Jurs Dpsa 1
26.6729
Jurs Dpsa 3
49.8697
Jurs Fnsa 1
0.47447
Jurs Fnsa 2
-0.9241
Jurs Fnsa 3
-0.0728
Jurs Fpsa 1
0.52552
Jurs Fpsa 2
0.32613
Jurs Fpsa 3
0.02263
Jurs Pnsa 1
247.942
Jurs Pnsa 2
-482.891
Jurs Pnsa 3
-38.0411
Jurs Ppsa 1
274.615
Jurs Ppsa 3
11.8286
Jurs Wnsa 1
129.564
Jurs Wnsa 2
-252.338
Jurs Wnsa 3
-19.8787
Jurs Wpsa 1
143.502
Jurs Wpsa 3
6.18112
Num Pi Bonds
0
Tcm Name En
Yanhusuo; Bulbous Corydalis; Opium
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
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
3.649
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.269
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
-5.90148
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
3.49121
Shadow Xyfrac
0.68272
Shadow Xzfrac
0.77154
Shadow Yzfrac
0.77962
Strain Energy
34.14
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
16.6939
Shadow Ylength
8.43693
Shadow Zlength
4.18106
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=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC
Molecular Savol
481.392
Molecule Weight
341.44
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.15093
Admet Solubility
-4.605
Canonical Smiles
COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC
Herb Alias Names
(-)-Isocorypalmine483-34-1Tetrahydrocolumbamine(S)-Tetrahydrocolumbamine(S)-Isocorypalminel-Isocorypalmine(S)-3,9,10-Trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-2-olO10-MethylstepholidineTetrahydro-columbamine
Minimized Energy
3.87
Molecular Weight
341.160
Molecular Volume
280.23
Molecular Weight
341.401
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
3313.0
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
-3.811
Admet Ext Hepatotoxic
-2.89618
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)
0.966
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