Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19009
- Core Entity Id
- 24307
- Source Entity Count
- 1
- Preferred Name
- Evocarpine
- Name En
- Pubchem Id
- 5317303
- Smiles Canonical
- CCCCC=CCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C
- Molecular Formula
- C23H33NO
- Molecular Weight
- 339.5230
- Inchikey
- HWFYWIVOYBPLQU-SREVYHEPSA-N
- Inchi
- InChI=1S/C23H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h6-7,14-15,17-19H,3-5,8-13,16H2,1-2H3/b7-6-
- Isomeric Smiles
- CCCC/C=C\CCCCCCCC1=CC(=O)C2=CC=CC=C2N1C
- Cas Id
- 15266-38-3
- Ob Score
- 48.6609
- Mol Logp
- 6.1680
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.3540
- Polar Surface Area
- 20.3100
- Molecular Volume
- 302.1800
- Alogp
- 7.1770
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Evocarpine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Evocarpine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Evocarpine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Evocarpine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Evocarpine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-METHYL-8-[(2E)-TRIDEC-2-EN-1-YL]QUINOLIN-4-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
1-methyl-2-[(Z)-tridec-8-enyl]-4-quinolinone
Role
alias
Source
TCMBank
Preferred
No
Name
1-methyl-2-[(Z)-tridec-8-enyl]-4-quinolone
Role
alias
Source
TCMBank
Preferred
No
Name
1-methyl-2-[(Z)-tridec-8-enyl]quinolin-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methyl-2-[(Z)-tridec-8-enyl]quinolin-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-methyl-2-[(Z)-tridec-8-enyl]quinolin-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-8-[(E)-tridec-2-enyl]quinolin-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
11036-30-9
Role
alias
Source
TCMBank
Preferred
No
Name
15266-38-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
15266-38-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1O6A4R
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016010722
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS016010722
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80821
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80821
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5173740
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5173740
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2060
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2060
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-25177
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-25177
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15942080
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL15944383
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15944383
Role
alias
Source
itcmdb_public
Preferred
No
Name
evocarpine
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-1-methyl-2-(tridec-8-enyl)quinolin-4(1H)-one;Evocarpine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
吴茱萸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
吴茱萸 Evodia rutaecarpa;WU ZHU YU;疏毛吴茱萸 Evodia rutaecarpa;石虎 Evodia rutaecarpa
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Medicinal evodia fruit;Medicinal Evodia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one1-METHYL-8-[(2E)-TRIDEC-2-EN-1-YL]QUINOLIN-4-ONE1-methyl-2-[(Z)-tridec-8-enyl]-4-quinolinone1-methyl-2-[(Z)-tridec-8-enyl]-4-quinolone1-methyl-2-[(Z)-tridec-8-enyl]quinolin-4-one1-methyl-8-[(E)-tridec-2-enyl]quinolin-4-one11036-30-915266-38-3AC1O6A4RAKOS016010722CHEBI:80821CHEMBL5173740HY-N2060MS-25177SCHEMBL15942080SCHEMBL15944383(Z)-1-methyl-2-(tridec-8-enyl)quinolin-4(1H)-one;Evocarpine吴茱萸吴茱萸 Evodia rutaecarpa;WU ZHU YU;疏毛吴茱萸 Evodia rutaecarpa;石虎 Evodia rutaecarpaMedicinal evodia fruit;Medicinal Evodia17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
15266-38-3
Herb
HBIN026261
Npass
NPC273454
Tcmid
7662
Tcmsp
MOL003974
Sym Map
SMIT05968SMIT15368
Tcm Id
15998161734415
Pub Chem
53173035374379599665
Tcmbank
TCMBANKIN022927TCMBANKIN053506
Etcm Ingredient
Evocarpine
Itcmdb Generated
ITX-INGREDIENT-16E52C60F6A0ITX-INGREDIENT-6B75D2A5FBFF
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.70346
Jx
1.59046
Jy
1.61869
Bic
0.74069
Cic
0.94039
Phi
8.51178
Sic
0.79749
Log D
7.177
Sc 0
25
Sc 1
26
Sc 2
32
Alog P
7.177
Chi 0
17.9076
Chi 1
12.2364
Chi 2
9.76855
In Ch I
InChI=1S/C23H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h6-7,14-15,17-19H,3-5,8-13,16H2,1-2H3/b7-6-
Mol Wt
339.523
Pmi X
89.7959
Cas Id
15266-38-3
Energy
26.81
Sc 3 C
5
Sc 3 P
40
Smiles
CCCCC=CCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C
Zagreb
116
37 Flag
37
Chi 3 C
0.86698
Chi 3 P
7.87767
Chi V 0
15.968
Chi V 1
9.96374
Chi V 2
6.99616
C Count
23
Kappa 1
21.3018
Kappa 2
12.3984
Kappa 3
7.26
Mol Log P
6.168000000000006
N Count
1
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
111.398
Chi 3 Ch
0
Dipole X
10.8246
Dipole Y
-4.7067
Dipole Z
0.00056
Iac Mean
1.19406
In Ch Ikey
HWFYWIVOYBPLQU-SREVYHEPSA-N
Is Chiral
0
Ob Score
48.6608846448.66088548.661
Suppress
1
Tcm Name
吴茱萸
Chi V 3 C
0.39873
Chi V 3 P
4.9541
Es Sum D O
12.233
Es Sum T N
0
E Adj Equ
305.473
E Adj Mag
384
Hba Count
1
Hbd Count
0
Iac Total
69.256
Jurs Rasa
0.92867
Jurs Rncg
0.19924
Jurs Rncs
8.5394
Jurs Rpcg
0.71355
Jurs Rpcs
5.51493
Jurs Rpsa
0.07132
Jurs Sasa
622.362
Jurs Tasa
577.972
Jurs Tpsa
44.3895
Num Atoms
25
Num Bonds
26
Num Rings
2
Shadow Xy
109.743
Shadow Xz
68.7058
Shadow Yz
21.7773
Shadow Nu
6.94374
Tcm Name2
吴茱萸 Evodia rutaecarpa;WU ZHU YU;疏毛吴茱萸 Evodia rutaecarpa;石虎 Evodia rutaecarpa
V Adj Equ
258.347
V Adj Mag
296.423
Mol2 Path
/TCM_database/17.温里药(11-13)/吴茱萸/吴茱萸 Evodia rutaecarpa/structure/3D/(Z)-1-methyl-2-(tridec-8-enyl)quinolin-4(1H)-one.mol2
Chi V 3 Ch
0
Dipole Mag
11.8036
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.4941
Kappa 2 Am
10.9158
Kappa 3 Am
6.1906
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.885
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.861
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.507
Es Sum Dss C
1.306
Es Sum S Ch3
4.311
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.178
Jurs Dpsa 1
-521.887
Jurs Dpsa 3
41.7944
Jurs Fnsa 1
0.91927
Jurs Fnsa 2
-1.33405
Jurs Fnsa 3
-0.06412
Jurs Fpsa 1
0.08072
Jurs Fpsa 2
0.02129
Jurs Fpsa 3
0.00304
Jurs Pnsa 1
572.124
Jurs Pnsa 2
-830.256
Jurs Pnsa 3
-39.8998
Jurs Ppsa 1
50.2375
Jurs Ppsa 3
1.89458
Jurs Wnsa 1
356.068
Jurs Wnsa 2
-516.72
Jurs Wnsa 3
-24.8321
Jurs Wpsa 1
31.2659
Jurs Wpsa 3
1.17911
Num Pi Bonds
0
Tcm Name En
Medicinal evodia fruit;Medicinal Evodia
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
20.653
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
12.381
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
7.177
Admet Ext Ppb
0.997747
Drug Likeness
0.354
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
3
Es Count Dss C
2
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
2
Num Fragments
1
Num Hydrogens
33
Num Ring Bonds
11
Organic Count
25
Rad Of Gyration
5.41065
Shadow Xyfrac
0.57429
Shadow Xzfrac
0.85527
Shadow Yzfrac
0.79132
Strain Energy
16.6
Es Count Ss Ch2
10
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
339.256
Molecular Sasa
636.181
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
23.6179
Shadow Ylength
8.09096
Shadow Zlength
3.40131
Level1 Name En
interior-warming medicinal
Admet Bbb Level
4
Isomeric Smiles
CCCC/C=C\CCCCCCCC1=CC(=O)C2=CC=CC=C2N1C
Molecular Savol
548.433
Molecule Weight
339.57
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.238793
Admet Solubility
-6.739
Canonical Smiles
CCCCC=CCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C
Herb Alias Names
15266-38-3(Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one1-methyl-2-[(Z)-tridec-8-enyl]quinolin-4-oneCHEMBL5173740SCHEMBL15944383CHEBI:80821HY-N2060AKOS016010722MS-25177
Minimized Energy
10.21
Molecular Weight
339.260
Molecular Volume
302.18
Molecular Weight
339.51
Molecule Formula
C23H33NO
Num Macro Chains
0
Molecular Formula
C23H33NO
Molecular Formula
C23H33NO
Molecular Formula
C23H33NO
Num Rotatable Bonds
11
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
25
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5968.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
11
Molecular Polar Sasa
38.6157
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-7.578
Admet Ext Hepatotoxic
-11.3564
Admet Unknown Alog P98
0
Molecular Surface Area
393.63
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
20.31
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.06
Admet Ext Ppb Applicability#Md
12.2897
Fda Maximum Daily Dose (Fdamdd)
0.281
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.0729
Admet Ext Ppb Applicability#Mdpvalue
0.047222
Molecular Fractional Polar Surface Area
0.051
Admet Ext Hepatotoxic Applicability#Md
12.4821
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000256
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00002
Quantitative Estimate Of Drug Likeness（Qed）
0.354