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Herb: 12Ingredient: 1Reference: 11Target: 12Links: 35
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32227
- Core Entity Id
- 39011
- Source Entity Count
- 1
- Preferred Name
- Rutecarpine
- Name En
- Pubchem Id
- 65752
- Smiles Canonical
- C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4
- Molecular Formula
- C18H13N3O
- Molecular Weight
- 287.3220
- Inchikey
- ACVGWSKVRYFWRP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2
- Isomeric Smiles
- C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4
- Cas Id
- 84-26-4
- Ob Score
- 40.3000
- Mol Logp
- 3.1009
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5400
- Polar Surface Area
- 44.7000
- Molecular Volume
- 221.5700
- Alogp
- 2.4770
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rutaecarpine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Rutaecarpine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rutaecarpine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rutaecarpine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rutaecarpine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rutaecarpine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rutecarpine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rutecarpine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rutecarpine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rutecarpine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
rutacarpine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
吴茱萸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
吴茱萸; 石斛; 异花吴茱萸; 日本黄柏; 波氏吴茱萸;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU ZHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
WU ZHU YU; SHI HU; YI HUA WU ZHU YU; RI BEN HUANG BAI; BO SHI WU ZHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Medicinal Evodia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Medicinal Evodia; Noble Dendrobium; Japan Corktree*; Guizhou Evodia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8,13,13b,14-Tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazoline-5(7H)-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
8,13-dihydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8,13-dihydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
84-26-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
84-26-4
Role
alias
Source
HERB_v2
Preferred
No
Name
8XZV289PRY
Role
alias
Source
itcmdb_public
Preferred
No
Name
8XZV289PRY
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-20301
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS015965190
Role
alias
Source
SymMap_v2
Preferred
No
Name
Indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one, 8,13-dihydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one, 8,13-dihydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00210551
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00210551
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rhetine
Role
alias
Source
HERB_v2
Preferred
No
Name
Rhetine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rutacarpine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rutacarpine
Role
alias
Source
HERB_v2
Preferred
No
Name
Rutaecarpin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rutaecarpin
Role
alias
Source
HERB_v2
Preferred
No
Name
Rutaecarpine
Role
alias
Source
HERB_v2
Preferred
No
Name
Rutaecarpine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rutecarpine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rutecarpine
Role
alias
Source
HERB_v2
Preferred
No
Name
rutaecarpine
Role
alias
Source
TCMBank
Preferred
No
Name
rutecarpine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Rutaecarpinerutacarpine吴茱萸吴茱萸; 石斛; 异花吴茱萸; 日本黄柏; 波氏吴茱萸;WU ZHU YUWU ZHU YU; SHI HU; YI HUA WU ZHU YU; RI BEN HUANG BAI; BO SHI WU ZHU YUMedicinal EvodiaMedicinal Evodia; Noble Dendrobium; Japan Corktree*; Guizhou Evodia8,13,13b,14-Tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazoline-5(7H)-one8,13-dihydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one84-26-48XZV289PRYAC-20301AKOS015965190Indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one, 8,13-dihydro-MFCD00210551RhetineRutaecarpin
Cross References
Trusted external identifiers retained for this final record.
Cas
84-26-4
Hit
C0376
Herb
HBIN042651HBIN042657HBIN042669
Npass
NPC21429NPC75881
Tcmid
190662534935085
Tcmsp
MOL002662
Sym Map
SMIT00162
Tcm Id
10531115411155111561115713371525116001161771693216933169342048023817
Pub Chem
65752
Tcmbank
TCMBANKIN024933TCMBANKIN053533TCMBANKIN057140TCMBANKIN058629
Etcm Ingredient
RutaecarpineRutecarpine
Itcmdb Generated
ITX-INGREDIENT-020FBFB01D20ITX-INGREDIENT-83CFF94412D6ITX-INGREDIENT-96541B8C25C9ITX-INGREDIENT-C1078CC0AD86ITX-INGREDIENT-D6793CD02F3C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.459433.82306
Jx
1.601041.75922
Jy
1.653511.8166
Bic
0.679990.73948
Cic
0.636361
Phi
2.173082.28377
Sic
0.775750.85729
Log D
2.3613.359
Sc 0
22
Sc 1
26
Sc 2
39
Type
Blood ingredients,Other ingredients
Alog P
2.4773.359
Chi 0
14.6814
Chi 1
10.8265
Chi 2
9.98007
In Ch I
InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2
Mol Wt
287.3219999999999
Pmi X
84.7891.014292.351
Cas Id
84-26-4
Energy
53.0257.1857.66
Sc 3 C
9
Sc 3 P
59
Smiles
C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4c1([H])c([H])c([C@]([H])(C([H])([H])C([H])([H])N2C3=Nc4c(c([H])c([H])c([H])c4[H])C2=O)[C@@]3([H])N5[H])c5c([H])c1[H]c1([H])c([H])c([H])c(c(C([H])([H])C([H])([H])N2C3=Nc4c(c([H])c([H])c([H])c4[H])C2=O)c3n5[H])c5c1[H]c12c(C(=Nc3c(c([H])c([H])c([H])c3[H])C4=O)N4C([H])([H])C1([H])[H])n([H])c(c([H])c([H])c([H])c5[H])c25
Zagreb
130
37 Flag
37
Chi 3 C
1.34228
Chi 3 P
9.469369.46937
Chi V 0
11.835711.9904
Chi V 1
7.423037.67708
Chi V 2
5.683486.04836
C Count
18
Kappa 1
14.3521
Kappa 2
5.52268
Kappa 3
2.18328
Mol Log P
3.100900000000001
N Count
3
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
84.2285.261
Chi 3 Ch
0
Dipole X
-3.266-4.34943.14363
Dipole Y
-3.296910.632213.09849
Dipole Z
-0.017010.017180.8266
Iac Mean
1.468451.47444
In Ch Ikey
ACVGWSKVRYFWRP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
40.340.3004596940.30046
Suppress
0
Tcm Name
吴茱萸吴茱萸; 石斛; 异花吴茱萸; 日本黄柏; 波氏吴茱萸;
Admet Bbb
-0.0970.14
Chi V 3 C
0.606640.67584
Chi V 3 P
4.484284.90667
Es Sum D O
12.70712.729
Es Sum T N
0
E Adj Equ
348.78
E Adj Mag
490.261
Hba Count
2
Hbd Count
1
Iac Total
51.605654.3329
Jurs Rasa
0.815990.817710.8196
Jurs Rncg
0.182880.18608
Jurs Rncs
3.600126.858846.89872
Jurs Rpcg
0.385540.39508
Jurs Rpcs
3.148983.259213.35233
Jurs Rpsa
0.180390.182280.184
Jurs Sasa
444.974446.055450.142
Jurs Tasa
363.98364.705368.086
Jurs Tpsa
80.269882.056382.0747
Num Atoms
22
Num Bonds
26
Num Rings
5
Shadow Xy
75.448479.993980.2021
Shadow Xz
43.556743.630852.9616
Shadow Yz
23.843124.146627.6723
Shadow Nu
2.710963.637663.6472
Tcm Name2
WU ZHU YUWU ZHU YU; SHI HU; YI HUA WU ZHU YU; RI BEN HUANG BAI; BO SHI WU ZHU YU疏毛吴茱萸 Evodia rutaecarpa
V Adj Equ
238.196
V Adj Mag
296.423
Mol2 Path
/TCM_database/17.温里药(11-13)/吴茱萸/疏毛吴茱萸 Evodia rutaecarpa/structure/3D/Rutaecarpine.mol2/TCM_database/2003_3d_all/7420.mol2/TCM_database/2003_3d_all/7427.mol2
Reference
2, 347661
Chi V 3 Ch
0
Dipole Mag
4.395134.4144.71376
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
4.7444.802
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.744311.9772
Kappa 2 Am
4.070714.19488
Kappa 3 Am
1.500151.55655
Num Hdonors
1
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
15.80216.029
Es Sum Aa Nh
03.441
Es Sum Aaa C
02.328
Es Sum Aas C
3.6844.02
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.7970.951
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
03.562
Es Sum Sss N
1.7911.849
Jurs Dpsa 1
-284.601-303.554-306.193
Jurs Dpsa 3
38.792338.979639.3209
Jurs Fnsa 1
0.819790.84010.84026
Jurs Fnsa 2
-1.22419-1.22443-1.24497
Jurs Fnsa 3
-0.07422-0.07448-0.07694
Jurs Fpsa 1
0.159730.159890.1802
Jurs Fpsa 2
0.104890.1050.11536
Jurs Fpsa 3
0.011420.012380.01249
Jurs Pnsa 1
364.788374.804378.167
Jurs Pnsa 2
-546.158-551.059-553.98
Jurs Pnsa 3
-33.2182-33.4063-34.236
Jurs Ppsa 1
71.250271.974880.1867
Jurs Ppsa 3
5.084925.57335.57411
Jurs Wnsa 1
162.321167.183170.229
Jurs Wnsa 2
-243.617-246.507-248.055
Jurs Wnsa 3
-14.8172-15.0376-15.2342
Jurs Wpsa 1
31.781532.398935.681
Jurs Wpsa 3
2.262662.486362.50877
Num Pi Bonds
0
Tcm Name En
Medicinal Evodia Medicinal Evodia; Noble Dendrobium; Japan Corktree*; Guizhou EvodiaMedicinal evodia fruit
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
44.78647.031
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
1
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.5341.713
Es Sum Ss Nh2
0
Es Sum Sss Ch
00.506
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
2.4773.359
Admet Ext Ppb
1.699861.90163
Drug Likeness
0.54
Es Count Aa Ch
8
Es Count Aa Nh
01
Es Count Aaa C
02
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
01
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
1315
Num Ring Bonds
25
Organic Count
22
Rad Of Gyration
3.567373.598213.6408
Shadow Xyfrac
0.670480.698170.70486
Shadow Xzfrac
0.69650.7750.77569
Shadow Yzfrac
0.666660.764630.76625
Strain Energy
33.8634.9636.15
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
02
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
287.106289.122
Molecular Sasa
467.855469.591
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.304214.317214.3576
Shadow Ylength
7.837537.926768.03085
Shadow Zlength
3.925513.932245.29611
Level1 Name En
interior-warming medicinal
Admet Bbb Level
12
Isomeric Smiles
C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4
Molecular Savol
416.094416.546
Molecule Weight
287.34
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
23
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.73111-7.0757
Admet Solubility
-4.474-5.534
Canonical Smiles
C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4
Herb Alias Names
84-26-4RutecarpineRutacarpineRutaecarpinRhetine8,13-dihydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-oneMFCD00210551Indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one, 8,13-dihydro-8XZV289PRY
Minimized Energy
16.8722.723.32
Molecular Weight
287.110289.120
Molecular Volume
221.57221.92
Molecular Weight
287.3 g/mol287.315289.331
Molecule Formula
C18H13N3O
Num Macro Chains
0
Molecular Formula
C18H13N3OC18H15N3O
Molecular Formula
C18H13N3OC18H15N3O
Molecular Formula
C18H13N3O
Num Rotatable Bonds
0
Num Aromatic Bonds
1216
Num Aromatic Rings
23
Num Explicit Atoms
22
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
62.893569.1269
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.448-4.156
Admet Ext Hepatotoxic
-3.848790.463663
Admet Unknown Alog P98
0
Molecular Surface Area
263.08266.14
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
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
44.748.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.1330.147
Admet Ext Ppb Applicability#Md
11.873713.1511
Fda Maximum Daily Dose (Fdamdd)
0.8360.917
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.485213.0368
Admet Ext Ppb Applicability#Mdpvalue
0.0033030.124244
Molecular Fractional Polar Surface Area
0.1690.182
Admet Ext Hepatotoxic Applicability#Md
11.167312.2722
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0002790.001006
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0000510.0035915.1e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.5400.667