Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Trial: 1Herb: 6Ingredient: 1Reference: 1Target: 2Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9902
- Core Entity Id
- 14175
- Source Entity Count
- 1
- Preferred Name
- Ajmaline
- Name En
- Pubchem Id
- 6100671
- Smiles Canonical
- CCC1C2CC3C4C5(CC(C2C5O)N3C1O)C6=CC=CC=C6N4C
- Molecular Formula
- C20H26N2O2
- Molecular Weight
- 326.4400
- Inchikey
- CJDRUOGAGYHKKD-RQBLFBSQSA-N
- Inchi
- InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17-,18+,19+,20+/m0/s1
- Isomeric Smiles
- CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O)C6=CC=CC=C6N4C
- Cas Id
- 898839
- Ob Score
- Mol Logp
- 1.5545
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8220
- Polar Surface Area
- 46.9400
- Molecular Volume
- 267.8800
- Alogp
- 1.9320
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ajmaline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ajmaline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ajmaline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ajmaline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Ajmaline
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Ajmaline
Role
alias
Source
itcmdb_public
Preferred
No
Name
4360-12-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
4360-12-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Ajmalan-17,21-diol, (17R,21a)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ajmalan-17,21-diol, (17R,21a)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ajmalin
Role
alias
Source
HERB_v2
Preferred
No
Name
Ajmalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cardiorythmine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cardiorythmine
Role
alias
Source
HERB_v2
Preferred
No
Name
Gilurytmal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gilurytmal
Role
alias
Source
HERB_v2
Preferred
No
Name
Ignazin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ignazin
Role
alias
Source
HERB_v2
Preferred
No
Name
Merabitol
Role
alias
Source
HERB_v2
Preferred
No
Name
Merabitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 15627
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 15627
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoajmaline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isoajmaline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6989-79-3
Role
alias
Source
HERB_v2
Preferred
No
Name
C09217
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5979
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106957
Role
alias
Source
HERB_v2
Preferred
No
Name
催吐萝芙木;海南萝芙木;霹雳萝芙木;萝芙木;贝氏山橙;印度萝芙木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CUI TU LUO FU MU;HAI NAN LUO FU MU;PI LI LUO FU MU;LUO FU MU;BEI SHI SHAN CHENG;YIN DU LUO FU MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Emitic Devilpepper;Hainan DeviIpepper ;Perak Devilpepper;Common Devilpepper;Balansa Melodinus*;Java Devilpepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Ajmaline4360-12-7Ajmalan-17,21-diol, (17R,21a)-AjmalinCardiorythmineGilurytmalIgnazinMerabitolNSC 15627Isoajmaline6989-79-3C09217CHEBI:5979Q27106957催吐萝芙木;海南萝芙木;霹雳萝芙木;萝芙木;贝氏山橙;印度萝芙木CUI TU LUO FU MU;HAI NAN LUO FU MU;PI LI LUO FU MU;LUO FU MU;BEI SHI SHAN CHENG;YIN DU LUO FU MUEmitic Devilpepper;Hainan DeviIpepper ;Perak Devilpepper;Common Devilpepper;Balansa Melodinus*;Java Devilpepper
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014955HBIN030385
Npass
NPC133230
Tcmid
78411199
Tcm Id
11212112131121411215112161121711218114311143217520175211752217523175241752517526175277096
Pub Chem
61006711335564506325415
Tcmbank
TCMBANKIN000019TCMBANKIN001775TCMBANKIN054204
Etcm Ingredient
AjmalineIsoajmaline
Itcmdb Generated
ITX-INGREDIENT-DC66C986BD8DITX-INGREDIENT-5D5C35DF0353ITX-INGREDIENT-7DF505EEEE92
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72017
Jx
1.56077
Jy
1.60624
Bic
0.74403
Cic
0.86478
Phi
2.45114
Sic
0.81138
Log D
1.159
Sc 0
24
Sc 1
29
Sc 2
49
Alog P
1.932
Chi 0
16.3779
Chi 1
11.6082
Chi 2
11.3581
In Ch I
InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17-,18+,19+,20+/m0/s1
Mol Wt
326.4400000000001
Pmi X
124.705
Cas Id
898839
Energy
109.3
Sc 3 C
16
Sc 3 P
84
Smiles
CCC1C2CC3C4C5(CC(C2C5O)N3C1O)C6=CC=CC=C6N4C
Zagreb
156
Chi 3 C
2.11805
Chi 3 P
11.6735
Chi V 0
14.3384
Chi V 1
9.56836
Chi V 2
8.80675
Kappa 1
15.0963
Kappa 2
4.6364
Kappa 3
1.44047
Mol Log P
1.5545
Sc 3 Ch
0
Alog P Mr
92.565
Chi 3 Ch
0
Dipole X
-0.20708
Dipole Y
-1.32368
Dipole Z
0.70382
Iac Mean
1.39085
In Ch Ikey
CJDRUOGAGYHKKD-RQBLFBSQSA-N
Is Chiral
0
Tcm Name
催吐萝芙木;海南萝芙木;霹雳萝芙木;萝芙木;贝氏山橙;印度萝芙木
Admet Bbb
-0.322
Chi V 3 C
1.56702
Chi V 3 P
8.46226
Es Sum D O
0
Es Sum T N
0
E Adj Equ
436.729
E Adj Mag
648.242
Hba Count
0
Hbd Count
2
Iac Total
69.5428
Jurs Rasa
0.81697
Jurs Rncg
0.22279
Jurs Rncs
8.02073
Jurs Rpcg
0.32463
Jurs Rpcs
3.9204
Jurs Rpsa
0.18302
Jurs Sasa
462.078
Jurs Tasa
377.505
Jurs Tpsa
84.5728
Num Atoms
24
Num Bonds
29
Num Rings
6
Shadow Xy
73.8658
Shadow Xz
59.4108
Shadow Yz
38.3257
Shadow Nu
1.9846
Tcm Name2
CUI TU LUO FU MU;HAI NAN LUO FU MU;PI LI LUO FU MU;LUO FU MU;BEI SHI SHAN CHENG;YIN DU LUO FU MU
V Adj Equ
271.407
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/245.mol2
Reference
1, 6, 660, 5507
Chi V 3 Ch
0
Dipole Mag
1.51339
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
22.632
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.1096
Kappa 2 Am
4.16932
Kappa 3 Am
1.26484
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.676
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.639
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
4.381
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
4.829
Jurs Dpsa 1
-322.476
Jurs Dpsa 3
48.1874
Jurs Fnsa 1
0.84894
Jurs Fnsa 2
-1.49261
Jurs Fnsa 3
-0.09834
Jurs Fpsa 1
0.15105
Jurs Fpsa 2
0.05147
Jurs Fpsa 3
0.00594
Jurs Pnsa 1
392.277
Jurs Pnsa 2
-689.701
Jurs Pnsa 3
-45.4387
Jurs Ppsa 1
69.8011
Jurs Ppsa 3
2.74869
Jurs Wnsa 1
181.263
Jurs Wnsa 2
-318.696
Jurs Wnsa 3
-20.9962
Jurs Wpsa 1
32.2535
Jurs Wpsa 3
1.27011
Num Pi Bonds
0
Tcm Name En
Emitic Devilpepper;Hainan DeviIpepper ;Perak Devilpepper;Common Devilpepper;Balansa Melodinus*;Java Devilpepper
Admet Psa 2 D
48.335
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.151
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.564
Es Sum Sss Nh
0
Es Sum Ssss C
-0.127
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
1.932
Admet Ext Ppb
-2.93067
Drug Likeness
0.822
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
0
Es Count Dss C
0
Es Count S Ch3
2
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
4
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
24
Organic Count
24
Rad Of Gyration
3.08573
Shadow Xyfrac
0.66986
Shadow Xzfrac
0.66286
Shadow Yzfrac
0.68977
Strain Energy
33.44
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
8
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
326.199
Molecular Sasa
467.754
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.337
Shadow Ylength
8.26795
Shadow Zlength
6.72022
Admet Bbb Level
2
Isomeric Smiles
CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O)C6=CC=CC=C6N4C
Molecular Savol
403.04
Num Atom Classes
24
Num Bridge Bonds
15
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.192253
Admet Solubility
-3.335
Canonical Smiles
CCC1C2CC3C4C5(CC(C2C5O)N3C1O)C6=CC=CC=C6N4C
Herb Alias Names
(+)-Ajmaline4360-12-7Ajmalan-17,21-diol, (17R,21a)-AjmalinCardiorythmineGilurytmalIgnazinMerabitolNSC 15627
Minimized Energy
75.86
Molecular Weight
326.200
Molecular Volume
267.88
Molecular Weight
326.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H26N2O2
Molecular Formula
C20H26N2O2
Molecular Formula
C20H26N2O2
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
77.9047
Num Bridge Head Atoms
6
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.339
Admet Ext Hepatotoxic
-5.80149
Admet Unknown Alog P98
0
Molecular Surface Area
301.85
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
46.94
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.166
Admet Ext Ppb Applicability#Md
12.7786
Fda Maximum Daily Dose (Fdamdd)
0.946
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.6057
Admet Ext Ppb Applicability#Mdpvalue
0.011621
Molecular Fractional Polar Surface Area
0.155
Admet Ext Hepatotoxic Applicability#Md
8.83962
Admet Ext Cyp2 D6 Applicability#Mdpvalue
7e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.538648
Quantitative Estimate Of Drug Likeness（Qed）
0.822