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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33507
- Core Entity Id
- 40434
- Source Entity Count
- 1
- Preferred Name
- Smr000232333
- Name En
- Pubchem Id
- 9885603
- Smiles Canonical
- CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
- Molecular Formula
- C21H24N2O4
- Molecular Weight
- 368.4330
- Inchikey
- JMIAZDVHNCCPDM-PFDNRQJHSA-N
- Inchi
- InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18-,21-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]2CN3CC[C@@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
- Cas Id
- 5171-37-9
- Ob Score
- 78.3809
- Mol Logp
- 2.0625
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7690
- Polar Surface Area
- 67.8600
- Molecular Volume
- 296.0000
- Alogp
- 1.1620
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Smr000232333
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Smr000232333
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Smr000232333
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5171-37-9
Role
alias
Source
HERB_v2
Preferred
No
Name
5171-37-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Isopteropodine
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Isopteropodine
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81205
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81205
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopteropodin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isopteropodin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopteropodine
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopteropodine
Role
alias
Source
itcmdb_public
Preferred
No
Name
J9IZ1U593L
Role
alias
Source
itcmdb_public
Preferred
No
Name
J9IZ1U593L
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 601678
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 601678
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-J9IZ1U593L
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-J9IZ1U593L
Role
alias
Source
itcmdb_public
Preferred
No
Name
allo-Isopteropodine
Role
alias
Source
HERB_v2
Preferred
No
Name
allo-Isopteropodine
Role
alias
Source
itcmdb_public
Preferred
No
Name
uncarine E
Role
alias
Source
HERB_v2
Preferred
No
Name
uncarine E
Role
alias
Source
itcmdb_public
Preferred
No
Name
华钩藤; 钩藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA GOU TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese GambirpIant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5171-37-97-IsopteropodineCHEBI:81205IsopteropodinIsopteropodineJ9IZ1U593LNSC 601678UNII-J9IZ1U593Lallo-Isopteropodineuncarine E华钩藤; 钩藤HUA GOU TENGChinese GambirpIant
Cross References
Trusted external identifiers retained for this final record.
Cas
5171-37-9
Herb
HBIN044227HBIN031087
Npass
NPC210415
Tcmid
1163331370
Tcmsp
MOL008470
Sym Map
SMIT09757SMIT16074
Pub Chem
9885603
Tcmbank
TCMBANKIN056249TCMBANKIN060387
Etcm Ingredient
7-Isopteropodine
Itcmdb Generated
ITX-INGREDIENT-209D6E113442ITX-INGREDIENT-543D65FF99CD
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.20841
Jx
1.50507
Jy
1.56886
Bic
0.80784
Cic
0.54647
Phi
3.79438
Sic
0.88507
Log D
0.15
Sc 0
27
Sc 1
31
Sc 2
48
Type
Other ingredients
Alog P
1.162
Chi 0
18.7588
Chi 1
13.0577
Chi 2
12.2085
In Ch I
InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18-,21-/m0/s1
Mol Wt
368.433
Pmi X
289.217
Cas Id
5171-37-9
Energy
68.94
Sc 3 C
14
Sc 3 P
74
Smiles
c1([H])c([H])c([C@@]2([C@@]3([H])N(C([H])([H])[C@@]([H])([C@]([H])(C([H])([H])[H])OC([H])=C4C(=O)OC([H])([H])[H])[C@]4([H])C3([H])[H])C([H])([H])C2([H])[H])C(=O)N5[H])c5c([H])c1[H]
Zagreb
158
Chi 3 C
2.10259
Chi 3 P
11.6427
Chi V 0
15.6048
Chi V 1
9.64836
Chi V 2
8.14382
Kappa 1
18.9927
Kappa 2
7.05295
Kappa 3
2.73484
Mol Log P
2.0625
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
99.341
Chi 3 Ch
0
Dipole X
2.29512
Dipole Y
0.74857
Dipole Z
-0.86813
Iac Mean
1.51011
In Ch Ikey
JMIAZDVHNCCPDM-PFDNRQJHSA-N
Is Chiral
0
Ob Score
78.3808556278.381
Suppress
0
Tcm Name
华钩藤; 钩藤
Admet Bbb
-0.881
Chi V 3 C
1.29545
Chi V 3 P
7.13656
Es Sum D O
25.47
Es Sum T N
0
E Adj Equ
450.388
E Adj Mag
632.156
Hba Count
4
Hbd Count
1
Iac Total
77.0159
Jurs Rasa
0.75436
Jurs Rncg
0.16659
Jurs Rncs
3.07014
Jurs Rpcg
0.3246
Jurs Rpcs
2.50881
Jurs Rpsa
0.24563
Jurs Sasa
512.276
Jurs Tasa
386.442
Jurs Tpsa
125.834
Num Atoms
27
Num Bonds
31
Num Rings
5
Shadow Xy
90.114
Shadow Xz
50.0153
Shadow Yz
47.6115
Shadow Nu
2.02735
Tcm Name2
HUA GOU TENG
V Adj Equ
305.977
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/4503.mol2
Reference
900
Chi V 3 Ch
0
Dipole Mag
2.56546
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
10.756
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.1039
Kappa 2 Am
5.98978
Kappa 3 Am
2.23604
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
8.018
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.028
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.58
Es Sum Dss C
0.376
Es Sum S Ch3
3.467
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.092
Es Sum Sss N
2.433
Jurs Dpsa 1
-193.461
Jurs Dpsa 3
51.3033
Jurs Fnsa 1
0.68882
Jurs Fnsa 2
-1.44698
Jurs Fnsa 3
-0.08252
Jurs Fpsa 1
0.31117
Jurs Fpsa 2
0.27857
Jurs Fpsa 3
0.01762
Jurs Pnsa 1
352.869
Jurs Pnsa 2
-741.251
Jurs Pnsa 3
-42.2725
Jurs Ppsa 1
159.407
Jurs Ppsa 3
9.03083
Jurs Wnsa 1
180.766
Jurs Wnsa 2
-379.725
Jurs Wnsa 3
-21.6552
Jurs Wpsa 1
81.6605
Jurs Wpsa 3
4.62627
Num Pi Bonds
0
Tcm Name En
Chinese GambirpIant
Admet Psa 2 D
68.624
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.3
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.415
Es Sum Sss Nh
0
Es Sum Ssss C
-0.524
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
1.162
Admet Ext Ppb
-2.23536
Drug Likeness
0.769
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
25
Organic Count
27
Rad Of Gyration
2.85079
Shadow Xyfrac
0.65985
Shadow Xzfrac
0.65972
Shadow Yzfrac
0.70679
Strain Energy
27.62
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
368.174
Molecular Sasa
546.519
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3975
Shadow Ylength
11.0157
Shadow Zlength
6.11509
Admet Bbb Level
3
Isomeric Smiles
C[C@H]1[C@@H]2CN3CC[C@@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
Molecular Savol
476.811
Molecule Weight
368.47
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
5.43993
Admet Solubility
-3.69
Canonical Smiles
CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
Herb Alias Names
Isopteropodineuncarine E5171-37-9allo-IsopteropodineIsopteropodin7-IsopteropodineUNII-J9IZ1U593LJ9IZ1U593LNSC 601678CHEBI:81205
Minimized Energy
41.32
Molecular Weight
368.170
Molecular Volume
296
Molecular Weight
368.426
Num Macro Chains
0
Molecular Formula
C21H24N2O4
Molecular Formula
C21H24N2O4
Molecular Formula
C21H24N2O4
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
27
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
92.6036
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.981
Admet Ext Hepatotoxic
-8.02126
Admet Unknown Alog P98
0
Molecular Surface Area
352.43
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
67.86
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.169
Admet Ext Ppb Applicability#Md
14.2509
Fda Maximum Daily Dose (Fdamdd)
0.913
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.8211
Admet Ext Ppb Applicability#Mdpvalue
0.000032
Molecular Fractional Polar Surface Area
0.192
Admet Ext Hepatotoxic Applicability#Md
11.9077
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000003
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000235
Quantitative Estimate Of Drug Likeness（Qed）
0.769