ITCMDBv1
IngredientID 9901

Ajmalicine

C21H24N2O3

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Herb: 9Ingredient: 1Target: 12Links: 21
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9901
Core Entity Id
14174
Source Entity Count
1
Preferred Name
Ajmalicine
Name En
Pubchem Id
441975
Smiles Canonical
COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Molecular Formula
C21H24N2O3
Molecular Weight
352.4340
Inchikey
GRTOGORTSDXSFK-XJTZBENFSA-N
Inchi
InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
Isomeric Smiles
C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45
Cas Id
483-04-5
Ob Score
Mol Logp
3.1788
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.8010
Polar Surface Area
54.5500
Molecular Volume
282.6300
Alogp
2.7440

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Ajmalicine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ajmalicine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ajmalicine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ajmalicine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
椭圆钩藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TUO YUAN GOU TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Elliptic Gambirplant*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
483-04-5
Role
alias
Source
HERB_v2
Preferred
No
Name
483-04-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ajmalicin
Role
alias
Source
HERB_v2
Preferred
No
Name
Ajmalicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Circolene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Circolene
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydrosarpan
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydrosarpan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lamuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lamuran
Role
alias
Source
HERB_v2
Preferred
No
Name
Raubasine
Role
alias
Source
HERB_v2
Preferred
No
Name
Raubasine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rauvasan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rauvasan
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetrahydroserpentine
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetrahydroserpentine
Role
alias
Source
itcmdb_public
Preferred
No
Name
delta-Yohimbine
Role
alias
Source
HERB_v2
Preferred
No
Name
delta-Yohimbine
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

椭圆钩藤TUO YUAN GOU TENGElliptic Gambirplant*483-04-5AjmalicinCircoleneHydrosarpanLamuranRaubasineRauvasanTetrahydroserpentinedelta-Yohimbine

Cross References

Trusted external identifiers retained for this final record.

Cas
483-04-5
Herb
HBIN014953
Npass
NPC294909
Tcmid
40763783
Tcm Id
7097
Pub Chem
441975
Tcmbank
TCMBANKIN054814
Etcm Ingredient
Ajmalicine
Itcmdb Generated
ITX-INGREDIENT-113C1A8C3BA6ITX-INGREDIENT-86F85A2EF0EF

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.28679
Jx
1.505
Jy
1.56414
Bic
0.82288
Cic
0.41364
Phi
3.77711
Sic
0.91199
Log D
1.603
Sc 0
26
Sc 1
30
Sc 2
45
Alog P
2.744
Chi 0
17.8361
Chi 1
12.669
Chi 2
11.6762
In Ch I
InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
Mol Wt
352.434
Pmi X
208.538
Cas Id
483-04-5
Energy
50.91
Sc 3 C
11
Sc 3 P
67
Smiles
c1([H])c([H])c(c(C([H])([H])C([H])([H])N(C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])OC([H])=C2C(=O)OC([H])([H])[H])[C@]2([H])C3([H])[H])[C@@]34[H])c4n5[H])c5c([H])c1[H]
Zagreb
150
Chi 3 C
1.75731
Chi 3 P
10.9491
Chi V 0
15.1965
Chi V 1
9.44424
Chi V 2
7.73557
Kappa 1
18.0556
Kappa 2
7.11111
Kappa 3
2.95121
Mol Log P
3.178800000000002
Sc 3 Ch
0
Alog P Mr
99.49
Chi 3 Ch
0
Dipole X
-7.68312
Dipole Y
0.71003
Dipole Z
-0.2814
Iac Mean
1.4632
In Ch Ikey
GRTOGORTSDXSFK-XJTZBENFSA-N
Is Chiral
0
Tcm Name
椭圆钩藤
Admet Bbb
-0.154
Chi V 3 C
1.04029
Chi V 3 P
6.54217
Es Sum D O
12.282
Es Sum T N
0
E Adj Equ
422.096
E Adj Mag
584.267
Hba Count
3
Hbd Count
1
Iac Total
73.1602
Jurs Rasa
0.81564
Jurs Rncg
0.19436
Jurs Rncs
3.95678
Jurs Rpcg
0.48137
Jurs Rpcs
3.72049
Jurs Rpsa
0.18435
Jurs Sasa
525.901
Jurs Tasa
428.951
Jurs Tpsa
96.9504
Num Atoms
26
Num Bonds
30
Num Rings
5
Shadow Xy
94.2391
Shadow Xz
50.277
Shadow Yz
37.7527
Shadow Nu
2.70143
Tcm Name2
TUO YUAN GOU TENG
V Adj Equ
292.241
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/244.mol2
Reference
1, 2, 6, 660, 661, 5341
Chi V 3 Ch
0
Dipole Mag
7.72097
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
10.801
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.2402
Kappa 2 Am
6.04702
Kappa 3 Am
2.41865
Num Hdonors
1
Num Chains
3
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
8.552
Es Sum Aa Nh
3.671
Es Sum Aaa C
2.554
Es Sum Aas C
2.78
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.641
Es Sum Dss C
0.436
Es Sum S Ch3
3.558
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.568
Jurs Dpsa 1
-131.247
Jurs Dpsa 3
44.7033
Jurs Fnsa 1
0.62478
Jurs Fnsa 2
-1.12493
Jurs Fnsa 3
-0.06906
Jurs Fpsa 1
0.37521
Jurs Fpsa 2
0.2265
Jurs Fpsa 3
0.01594
Jurs Pnsa 1
328.574
Jurs Pnsa 2
-591.598
Jurs Pnsa 3
-36.3153
Jurs Ppsa 1
197.327
Jurs Ppsa 3
8.38799
Jurs Wnsa 1
172.797
Jurs Wnsa 2
-311.122
Jurs Wnsa 3
-19.0983
Jurs Wpsa 1
103.774
Jurs Wpsa 3
4.41125
Num Pi Bonds
0
Tcm Name En
Elliptic Gambirplant*
Admet Psa 2 D
53.568
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
4.021
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.962
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
2.744
Admet Ext Ppb
-1.7856
Drug Likeness
0.801
Es Count Aa Ch
4
Es Count Aa Nh
1
Es Count Aaa C
2
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
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
4
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
25
Organic Count
26
Rad Of Gyration
3.89236
Shadow Xyfrac
0.62806
Shadow Xzfrac
0.68596
Shadow Yzfrac
0.67969
Strain Energy
25.99
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
352.179
Molecular Sasa
546.435
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.0712
Shadow Ylength
10.6634
Shadow Zlength
5.20877
Admet Bbb Level
2
Isomeric Smiles
C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45
Molecular Savol
475.871
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
34.6067
Admet Solubility
-5.17
Canonical Smiles
CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45
Herb Alias Names
483-04-5Raubasinedelta-YohimbineTetrahydroserpentineCircoleneLamuranAjmalicinRauvasanHydrosarpan
Minimized Energy
24.92
Molecular Weight
352.180
Molecular Volume
282.63
Molecular Weight
352.427
Num Macro Chains
0
Molecular Formula
C21H24N2O3
Molecular Formula
C21H24N2O3
Molecular Formula
C21H24N2O3
Num Rotatable Bonds
1
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
71.9979
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.887
Admet Ext Hepatotoxic
6.07312
Admet Unknown Alog P98
0
Molecular Surface Area
343.28
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
5
Molecular Polar Surface Area
54.55
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.131
Admet Ext Ppb Applicability#Md
13.3637
Fda Maximum Daily Dose (Fdamdd)
0.985
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
6.19084
Admet Ext Ppb Applicability#Mdpvalue
0.001499
Molecular Fractional Polar Surface Area
0.158
Admet Ext Hepatotoxic Applicability#Md
14.125
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.998391
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.801