Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 12Ingredient: 1Reference: 11Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19012
- Core Entity Id
- 24310
- Source Entity Count
- 1
- Preferred Name
- Evodiamine
- Name En
- Pubchem Id
- 151289
- Smiles Canonical
- CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3
- Molecular Formula
- C19H17N3O
- Molecular Weight
- 303.3650
- Inchikey
- TXDUTHBFYKGSAH-SFHVURJKSA-N
- Inchi
- InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3
- Isomeric Smiles
- CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3
- Cas Id
- 518-17-2
- Ob Score
- 86.0161
- Mol Logp
- 3.3148
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6920
- Polar Surface Area
- 39.3400
- Molecular Volume
- 232.2100
- Alogp
- 3.6730
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoevodiamine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Evodiamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Evodiamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Evodiamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Evodiamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoevodiamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoevodiamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoevodiamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
evodiamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
isoevodiamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
波氏吴茱萸，异花吴茱萸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BO SHI WU ZHU YU，YI HUA WU ZHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Guizhou Evodia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
( inverted exclamation markA)-Evodiamine
Role
alias
Source
HERB_v2
Preferred
No
Name
( inverted exclamation markA)-Evodiamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Evodiamine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+/-)-Evodiamine
Role
alias
Source
SymMap_v2
Preferred
No
Name
(+/-)-Evodiamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-14-methyl-7,8,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(13H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-14-methyl-7,8,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(13H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-14-methyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-14-methyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
14-METHYL-5-OXO-7,8-DIHYDRO-5H-INDOLO[2,3:3,4]PYRIDO[2,1-B]QUINAZOLIN-14-IUM-13-IDE
Role
alias
Source
TCMBank
Preferred
No
Name
14-METHYL-5-OXO-7,8-DIHYDRO-5H-INDOLO[2,3:3,4]PYRIDO[2,1-B]QUINAZOLIN-14-IUM-13-IDE
Role
alias
Source
SymMap_v2
Preferred
No
Name
14-Methyl-7,8,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(13H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
14-Methyl-7,8,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(13H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
21-METHYL-3,13,21-TRIAZAPENTACYCLO[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]HENICOSA-2(10),4(9),5,7,15,17,19-HEPTAEN-14-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
21-METHYL-3,13,21-TRIAZAPENTACYCLO[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]HENICOSA-2(10),4(9),5,7,15,17,19-HEPTAEN-14-ONE
Role
alias
Source
SymMap_v2
Preferred
No
Name
21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20] henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20] henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
Role
alias
Source
TCMBank
Preferred
No
Name
21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
Role
alias
Source
HERB_v2
Preferred
No
Name
21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
21-methyl-3,13,21-triazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
Role
alias
Source
TCMBank
Preferred
No
Name
21-methyl-3,13,21-triazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
518-17-2
Role
alias
Source
HERB_v2
Preferred
No
Name
518-17-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
518-17-2
Role
alias
Source
TCMBank
Preferred
No
Name
518-18-3
Role
alias
Source
HERB_v2
Preferred
No
Name
518-18-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
518-18-3
Role
alias
Source
TCMBank
Preferred
No
Name
518-18-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
5956-87-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
5956-87-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
5956-87-6
Role
alias
Source
TCMBank
Preferred
No
Name
5956-87-6
Role
alias
Source
HERB_v2
Preferred
No
Name
8,13,13b,14-Tetrahydro-14-methylindolo[2'3'-3,4]pyrido[2,1-b]quinazolin-5-[7H]-one
Role
alias
Source
TCMBank
Preferred
No
Name
8,13,13b,14-tetrahydro-14-methylindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7h)-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC-24421
Role
alias
Source
TCMBank
Preferred
No
Name
AC-24421
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L461L
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L461L
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9C8E
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9C8E
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS015894237
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS015894237
Role
alias
Source
TCMBank
Preferred
No
Name
AN-45498
Role
alias
Source
SymMap_v2
Preferred
No
Name
AN-45498
Role
alias
Source
TCMBank
Preferred
No
Name
API0002668
Role
alias
Source
SymMap_v2
Preferred
No
Name
API0002668
Role
alias
Source
TCMBank
Preferred
No
Name
AS-15078
Role
alias
Source
SymMap_v2
Preferred
No
Name
AS-15078
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-1930
Role
alias
Source
TCMBank
Preferred
No
Name
BC216230
Role
alias
Source
SymMap_v2
Preferred
No
Name
BC216230
Role
alias
Source
TCMBank
Preferred
No
Name
BCP9000671
Role
alias
Source
SymMap_v2
Preferred
No
Name
BCP9000671
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50016250
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM50016250
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50366821
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-A68631409-001-01-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
BRD-A68631409-001-01-3
Role
alias
Source
TCMBank
Preferred
No
Name
C01825BVNL
Role
alias
Source
HERB_v2
Preferred
No
Name
C01825BVNL
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09187
Role
alias
Source
TCMBank
Preferred
No
Name
C19H17N3O
Role
alias
Source
SymMap_v2
Preferred
No
Name
C19H17N3O
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-208627
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-208627
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:4948
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4948
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:95196
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:95196
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL463165
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463165
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL486598
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL81925
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL81925
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL81925
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL81925
Role
alias
Source
itcmdb_public
Preferred
No
Name
E1012
Role
alias
Source
SymMap_v2
Preferred
No
Name
E1012
Role
alias
Source
TCMBank
Preferred
No
Name
Evodiamine (Isoevodiamine)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Evodiamine (Isoevodiamine)
Role
alias
Source
TCMBank
Preferred
No
Name
Evodiamine, Evodia rutaecarpa
Role
alias
Source
TCMBank
Preferred
No
Name
I05-0067
Role
alias
Source
SymMap_v2
Preferred
No
Name
I05-0067
Role
alias
Source
TCMBank
Preferred
No
Name
Indol(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13,13b,14-tetrahydro-14-methyl-, (13bS)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Indol(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13,13b,14-tetrahydro-14-methyl-, (13bS)-
Role
alias
Source
TCMBank
Preferred
No
Name
Indol(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13,13b,14-tetrahydro-14-methyl-, (S)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Indol(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13,13b,14-tetrahydro-14-methyl-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
Indolo(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13,13b,14-tetrahydro-14-methyl-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Indolo(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13,13b,14-tetrahydro-14-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one,8,13,13b,14-tetrahydro-14-methyl-, (13bS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one,8,13,13b,14-tetrahydro-14-methyl-, (13bS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoevodiamine
Role
alias
Source
TCMBank
Preferred
No
Name
Isoevodiamine
Role
alias
Source
SymMap_v2
Preferred
No
Name
LS-175304
Role
alias
Source
TCMBank
Preferred
No
Name
LS-175304
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-3374039628
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-3374039628
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD06407824
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD06407824
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD06407824
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD06407824
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-983-878
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-003-983-878
Role
alias
Source
TCMBank
Preferred
No
Name
N923
Role
alias
Source
TCMBank
Preferred
No
Name
N923
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00163553-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163553-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00163553-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163553-02
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC-258314
Role
alias
Source
TCMBank
Preferred
No
Name
NSC258314
Role
alias
Source
SymMap_v2
Preferred
No
Name
Oprea1_236793
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_236793
Role
alias
Source
SymMap_v2
Preferred
No
Name
PubChem18244
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem18244
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL139349
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL139349
Role
alias
Source
SymMap_v2
Preferred
No
Name
SR-05000002159
Role
alias
Source
SymMap_v2
Preferred
No
Name
SR-05000002159
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002159-2
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002159-2
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST51052658
Role
alias
Source
TCMBank
Preferred
No
Name
ST51052658
Role
alias
Source
SymMap_v2
Preferred
No
Name
SureCN682158
Role
alias
Source
SymMap_v2
Preferred
No
Name
SureCN682158
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00898159
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC2031813
Role
alias
Source
TCMBank
Preferred
No
Name
d-Evodiamine
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Evodiamine
Role
alias
Source
TCMBank
Preferred
No
Name
d-Evodiamine
Role
alias
Source
SymMap_v2
Preferred
No
Name
d-Evodiamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
evodiamine
Role
alias
Source
TCMBank
Preferred
No
Name
evodiamine, (S)-isomer
Role
alias
Source
TCMBank
Preferred
No
Name
evodiamine, (S)-isomer
Role
alias
Source
SymMap_v2
Preferred
No
Name
l-Evodiamine
Role
alias
Source
TCMBank
Preferred
No
Name
s2382
Role
alias
Source
TCMBank
Preferred
No
Name
s2382
Role
alias
Source
SymMap_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Isoevodiamine波氏吴茱萸，异花吴茱萸BO SHI WU ZHU YU，YI HUA WU ZHU YUGuizhou Evodia( inverted exclamation markA)-Evodiamine(+)-Evodiamine(+/-)-Evodiamine(S)-14-methyl-7,8,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(13H)-one(S)-14-methyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one14-METHYL-5-OXO-7,8-DIHYDRO-5H-INDOLO[2,3:3,4]PYRIDO[2,1-B]QUINAZOLIN-14-IUM-13-IDE14-Methyl-7,8,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(13H)-one21-METHYL-3,13,21-TRIAZAPENTACYCLO[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]HENICOSA-2(10),4(9),5,7,15,17,19-HEPTAEN-14-ONE21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20] henicosa-2(10),4,6,8,15,17,19-heptaen-14-one21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one21-methyl-3,13,21-triazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one518-17-2518-18-35956-87-68,13,13b,14-Tetrahydro-14-methylindolo[2'3'-3,4]pyrido[2,1-b]quinazolin-5-[7H]-one8,13,13b,14-tetrahydro-14-methylindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7h)-oneAC-24421AC1L461LAC1L9C8EAKOS015894237AN-45498API0002668AS-15078BB_NC-1930BC216230BCP9000671BDBM50016250BDBM50366821BRD-A68631409-001-01-3C01825BVNLC09187C19H17N3OCCG-208627CHEBI:4948CHEBI:95196CHEMBL463165CHEMBL486598CHEMBL81925E1012Evodiamine (Isoevodiamine)Evodiamine, Evodia rutaecarpaI05-0067Indol(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13,13b,14-tetrahydro-14-methyl-, (13bS)-Indol(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13,13b,14-tetrahydro-14-methyl-, (S)-Indolo(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13,13b,14-tetrahydro-14-methyl-Indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one,8,13,13b,14-tetrahydro-14-methyl-, (13bS)-LS-175304MCULE-3374039628MFCD06407824MolPort-003-983-878N923NCGC00163553-01NCGC00163553-02NSC-258314NSC258314Oprea1_236793PubChem18244SCHEMBL139349SR-05000002159SR-05000002159-2ST51052658SureCN682158ZINC00898159ZINC2031813d-Evodiamineevodiamine, (S)-isomerl-Evodiamines2382
Cross References
Trusted external identifiers retained for this final record.
Cas
518-17-2
Hit
C1052
Herb
HBIN026264HBIN030731
Npass
NPC141612NPC17273
Tcmid
240767664
Tcmsp
MOL003958
Sym Map
SMIT01413SMIT02000SMIT05956
Tcm Id
142651426614267142681426914270147741511515249159991617416687166882001722998343844129865
Pub Chem
151289442088
Tcmbank
TCMBANKIN000006TCMBANKIN019650TCMBANKIN052929TCMBANKIN053543
Etcm Ingredient
Evodiamine
Itcmdb Generated
ITX-INGREDIENT-1192F9F83B4CITX-INGREDIENT-3431C18022B2ITX-INGREDIENT-B2A37433072F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.91486
Jx
1.70114
Jy
1.76088
Bic
0.75723
Cic
0.60869
Phi
2.43124
Sic
0.86543
Log D
3.672
Sc 0
23
Sc 1
27
Sc 2
41
Type
Other ingredients
Alog P
3.673
Chi 0
15.5517
Chi 1
11.254
Chi 2
10.4208
In Ch I
InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1
Mol Wt
303.365
Pmi X
103.588104.233
Cas Id
518-17-2
Energy
73.3873.72
Sc 3 C
10
Sc 3 P
63
Smiles
CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3c1([H])c([H])c(N(C([H])([H])[H])[C@]([H])(c(n([H])c(c([H])c([H])c([H])c2[H])c23)c3C([H])([H])C4([H])[H])N4C5=O)c5c([H])c1[H]c12c([C@]3([H])N(C(=O)c(c([H])c([H])c([H])c4[H])c4N3C([H])([H])[H])C([H])([H])C1([H])[H])n([H])c(c([H])c([H])c([H])c5[H])c25
Zagreb
136
37 Flag
37
Chi 3 C
1.47917
Chi 3 P
9.972799.9728
Chi V 0
12.913
Chi V 1
7.9781
Chi V 2
6.31308
C Count
19
Kappa 1
15.2702
Kappa 2
5.77156
Kappa 3
2.21718
Mol Log P
3.314800000000001
N Count
3
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
90.533
Chi 3 Ch
0
Dipole X
0.493233.43142
Dipole Y
2.595954.18953
Dipole Z
-0.492650.49281
Iac Mean
1.44811
In Ch Ikey
TXDUTHBFYKGSAH-SFHVURJKSA-NTXDUTHBFYKGSAH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
86.01614999
Suppress
01
Tcm Name
吴茱萸波氏吴茱萸，异花吴茱萸
Admet Bbb
0.363
Chi V 3 C
0.76537
Chi V 3 P
5.14493
Es Sum D O
12.906
Es Sum T N
0
E Adj Equ
369.865
E Adj Mag
521.319
Hba Count
1
Hbd Count
1
Iac Total
57.9247
Jurs Rasa
0.865440.86646
Jurs Rncg
0.18037
Jurs Rncs
0.276160.39451
Jurs Rpcg
0.46283
Jurs Rpcs
3.577213.68899
Jurs Rpsa
0.133530.13455
Jurs Sasa
458.265463.268
Jurs Tasa
397.069400.933
Jurs Tpsa
61.196462.3349
Num Atoms
23
Num Bonds
27
Num Rings
5
Shadow Xy
84.656684.7709
Shadow Xz
44.889144.9535
Shadow Yz
26.167426.1886
Shadow Nu
3.50293.52567
Tcm Name2
BO SHI WU ZHU YU，YI HUA WU ZHU YU石虎 Evodia rutaecarpa;吴茱萸 Evodia rutaecarpa;疏毛吴茱萸 Evodia rutaecarpa
V Adj Equ
251.567
V Adj Mag
310.764
Mol2 Path
/TCM_database/17.温里药(11-13)/吴茱萸/石虎 Evodia rutaecarpa/structure/3D/Evodiamine.mol2/TCM_database/2003_3d_all/3025.mol2
Reference
2, 6, 347, 661, 1643, 4088, 5394, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
4.247154.33086
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
12.7604
Kappa 2 Am
4.38221
Kappa 3 Am
1.57795
Num Hdonors
1
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
1
Es Count T N
0
Es Sum Aa Ch
16.277
Es Sum Aa Nh
3.561
Es Sum Aaa C
2.431
Es Sum Aas C
4.305
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.132
Es Sum S Ch3
2.072
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
4.198
Jurs Dpsa 1
-321.079-323.666
Jurs Dpsa 3
33.307433.6685
Jurs Fnsa 1
0.849320.85031
Jurs Fnsa 2
-1.29982-1.30134
Jurs Fnsa 3
-0.0628-0.06285
Jurs Fpsa 1
0.149680.15067
Jurs Fpsa 2
0.080410.08094
Jurs Fpsa 3
0.009830.00988
Jurs Pnsa 1
389.672393.467
Jurs Pnsa 2
-596.355-602.163
Jurs Pnsa 3
-28.8002-29.0893
Jurs Ppsa 1
68.593469.8011
Jurs Ppsa 3
4.507254.57916
Jurs Wnsa 1
178.573182.281
Jurs Wnsa 2
-273.289-278.963
Jurs Wnsa 3
-13.1981-13.4762
Jurs Wpsa 1
31.43432.3366
Jurs Wpsa 3
2.065512.12138
Num Pi Bonds
0
Tcm Name En
Guizhou EvodiaMedicinal evodia fruit
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
39.06
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
1.661
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.048
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
3.673
Admet Ext Ppb
3.4476
Drug Likeness
0.692
Es Count Aa Ch
8
Es Count Aa Nh
1
Es Count Aaa C
2
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
1
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
2
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
25
Organic Count
23
Rad Of Gyration
3.483823.48574
Shadow Xyfrac
0.696080.70091
Shadow Xzfrac
0.751460.75864
Shadow Yzfrac
0.75850.75858
Strain Energy
37.8738.14
Es Count Ss Ch2
2
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
303.137
Molecular Sasa
482.426
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.443514.4757
Shadow Ylength
8.354918.42029
Shadow Zlength
4.096664.13249
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3CN1[C@@H]2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3
Molecular Savol
425.903
Molecule Weight
303.363|303.39
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.294313
Admet Solubility
-5.826
Canonical Smiles
CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3
Herb Alias Names
518-17-2(+)-Evodiamined-EvodiamineEvodiamine, (+)-CHEBI:4948C01825BVNLCHEMBL463165(S)-14-methyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one(S)-14-methyl-7,8,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(13H)-one
Minimized Energy
35.2435.85
Molecular Weight
303.140
Molecular Volume
232.21245.93
Molecular Weight
303.358303.36303.4 g/mol
Molecule Formula
C19H17N3O
Num Macro Chains
0
Molecular Formula
C19H17N3O
Molecular Formula
C19H17N3O
Molecular Formula
C19H17N3O
Num Rotatable Bonds
0
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
23
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1413.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
55.0616
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.319
Admet Ext Hepatotoxic
3.30937
Admet Unknown Alog P98
0
Molecular Surface Area
293.38
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
39.34
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.114
Admet Ext Ppb Applicability#Md
13.8345
Fda Maximum Daily Dose (Fdamdd)
0.913
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.9532
Admet Ext Ppb Applicability#Mdpvalue
0.000218
Molecular Fractional Polar Surface Area
0.134
Admet Ext Hepatotoxic Applicability#Md
13.6656
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00003
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.692