ITCMDBv1
IngredientID 23010

Isositsirikine

C21H26N2O3

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Herb: 3Ingredient: 1Target: 17Links: 20
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23010
Core Entity Id
28764
Source Entity Count
1
Preferred Name
Isositsirikine
Name En
Pubchem Id
6436828
Smiles Canonical
CC=C1CN2CCC3=C(C2CC1C(CO)C(=O)OC)NC4=CC=CC=C34
Molecular Formula
C21H26N2O3
Molecular Weight
354.4500
Inchikey
RGXKJLTVROJBKZ-LZNZQLKFSA-N
Inchi
InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,16-17,19,22,24H,8-12H2,1-2H3/b13-3-/t16-,17-,19-/m0/s1
Isomeric Smiles
C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1[C@H](CO)C(=O)OC)NC4=CC=CC=C34
Cas Id
Ob Score
49.5150
Mol Logp
2.8148
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
3
Drug Likeness
0.6570
Polar Surface Area
65.5600
Molecular Volume
292.9200
Alogp
3.0230

Names

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

Name
16-Epi-Isositsirikine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
16-Epi-Isositsirikine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
16-epi-Isositsirikine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
16-epi-Isositsirikine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
16-epi-isositsirikine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
16-epi-isositsirikine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isositsirikine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isositsirikine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isositsirikine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isositsirikine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(16R)-E-Isositsirikine
Role
alias
Source
HERB_v2
Preferred
No
Name
(16R)-E-Isositsirikine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(16R,19E)-isositsirikine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2-[(2R,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[3,2-h]quinolizin-2-yl]-3-hydroxypropanoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-[(2R,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-pyrido[2,1-a]$b-carbolin-2-yl]-3-hydroxy-propionic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
16-epi-Isositsirikine
Role
alias
Source
HERB_v2
Preferred
No
Name
16-epi-Isositsirikine
Role
alias
Source
itcmdb_public
Preferred
No
Name
16R,19E-isositsirikine
Role
alias
Source
HERB_v2
Preferred
No
Name
17,18-Secoyohimban-16-carboxylic acid, 19,20-didehydro-17-hydroxy-, methyl ester, (16S,19E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
17,18-Secoyohimban-16-carboxylic acid, 19,20-didehydro-17-hydroxy-, methyl ester, (16S,19E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
17,18-Secoyohimban-16-carboxylic acid, 19,20-didehydro-17-hydroxy-, methyl ester, (16S,19E)- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
6519-27-3
Role
alias
Source
HERB_v2
Preferred
No
Name
6519-27-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Corynan-16-carboxylic acid, 19,20-didehydro-17-hydroxy-, methyl ester, (16R,19E)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Isositsirikine
Role
alias
Source
HERB_v2
Preferred
No
Name
Isositsirikine
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 282700
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 282700
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 282700
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 338932
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 338932
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 338932
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (2R)-2-[(2R,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (2R)-2-[(2R,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (2R)-2-[(2R,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[3,2-h]quinolizin-2-yl]-3-hydroxypropanoate
Role
alias
Source
TCMBank
Preferred
No
Name
Rhazimanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
rhazimanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isositsivikine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
CHANG CHUN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Madagascar Periwinkle
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

16-Epi-Isositsirikine(16R)-E-Isositsirikine(16R,19E)-isositsirikine(2R)-2-[(2R,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[3,2-h]quinolizin-2-yl]-3-hydroxypropanoic acid methyl ester(2R)-2-[(2R,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-pyrido[2,1-a]$b-carbolin-2-yl]-3-hydroxy-propionic acid methyl ester16R,19E-isositsirikine17,18-Secoyohimban-16-carboxylic acid, 19,20-didehydro-17-hydroxy-, methyl ester, (16S,19E)-17,18-Secoyohimban-16-carboxylic acid, 19,20-didehydro-17-hydroxy-, methyl ester, (16S,19E)- (8CI)6519-27-3Corynan-16-carboxylic acid, 19,20-didehydro-17-hydroxy-, methyl ester, (16R,19E)- (9CI)NSC 282700NSC 338932methyl (2R)-2-[(2R,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoatemethyl (2R)-2-[(2R,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[3,2-h]quinolizin-2-yl]-3-hydroxypropanoateRhazimanineIsositsivikineCHANG CHUN HUAMadagascar Periwinkle

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001894HBIN031254HBIN042191HBIN031255
Npass
NPC99921NPC278785
Tcmid
117151873731385
Tcmsp
MOL000621
Sym Map
SMIT03176SMIT24759
Pub Chem
6436828650426414109838
Tcmbank
TCMBANKIN035901TCMBANKIN045375TCMBANKIN037866TCMBANKIN040627
Etcm Ingredient
16-epi-IsositsirikineIsositsirikine
Itcmdb Generated
ITX-INGREDIENT-13E0CFE9D6DAITX-INGREDIENT-5F3D412B5726ITX-INGREDIENT-021C6C6E19F5

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.28679
Jx
1.68234
Jy
1.74057
Bic
0.82917
Cic
0.41364
Phi
4.6928
Sic
0.91199
Log D
2.991
Sc 0
26
Sc 1
29
Sc 2
42
Type
Other ingredients
Alog P
3.023
Chi 0
18.2588
Chi 1
12.6726
Chi 2
11.0343
In Ch I
InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,16-17,19,22,24H,8-12H2,1-2H3/b13-3-/t16-,17-,19-/m0/s1
Mol Wt
354.45
Pmi X
215.147
Energy
66.21
Sc 3 C
10
Sc 3 P
62
Smiles
CC=C1CN2CCC3=C(C2CC1C(CO)C(=O)OC)NC4=CC=CC=C34
Zagreb
142
Chi 3 C
1.55219
Chi 3 P
10.3448
Chi V 0
15.3653
Chi V 1
9.34796
Chi V 2
7.31709
Kappa 1
19.3222
Kappa 2
8.16326
Kappa 3
3.4464
Mol Log P
2.814800000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
102.389
Chi 3 Ch
0
Dipole X
-5.07306
Dipole Y
1.52808
Dipole Z
-0.67218
Iac Mean
1.44649
In Ch Ikey
RGXKJLTVROJBKZ-LZNZQLKFSA-N
Is Chiral
0
Ob Score
49.51549.5153667449.515367
Suppress
0
Admet Bbb
-0.255
Chi V 3 C
0.92694
Chi V 3 P
6.1659
Es Sum D O
12.219
Es Sum T N
0
E Adj Equ
394.108
E Adj Mag
536.955
Hba Count
2
Hbd Count
2
Iac Total
75.2179
Jurs Rasa
0.81262
Jurs Rncg
0.19715
Jurs Rncs
7.73157
Jurs Rpcg
0.47964
Jurs Rpcs
2.78031
Jurs Rpsa
0.18737
Jurs Sasa
542.424
Jurs Tasa
440.785
Jurs Tpsa
101.639
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
99.1504
Shadow Xz
53.0459
Shadow Yz
38.2293
Shadow Nu
2.8249
Tcm Name2
CHANG CHUN HUA
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/2007_3d_all/11718.mol2
Reference
6, 1521
Chi V 3 Ch
0
Dipole Mag
5.34067
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
9.849
Es Sum Ss O
4.955
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.4631
Kappa 2 Am
6.98687
Kappa 3 Am
2.8382
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.454
Es Sum Aa Nh
3.628
Es Sum Aaa C
2.487
Es Sum Aas C
2.682
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.104
Es Sum Dss C
0.905
Es Sum S Ch3
3.415
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.495
Jurs Dpsa 1
-199.457
Jurs Dpsa 3
51.4589
Jurs Fnsa 1
0.68385
Jurs Fnsa 2
-1.37178
Jurs Fnsa 3
-0.0813
Jurs Fpsa 1
0.31614
Jurs Fpsa 2
0.17571
Jurs Fpsa 3
0.01357
Jurs Pnsa 1
370.941
Jurs Pnsa 2
-744.086
Jurs Pnsa 3
-44.0961
Jurs Ppsa 1
171.484
Jurs Ppsa 3
7.36285
Jurs Wnsa 1
201.207
Jurs Wnsa 2
-403.61
Jurs Wnsa 3
-23.9188
Jurs Wpsa 1
93.0169
Jurs Wpsa 3
3.99379
Num Pi Bonds
0
Tcm Name En
Madagascar Periwinkle
Admet Psa 2 D
65.454
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.54
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.239
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
3.023
Admet Ext Ppb
-2.18635
Drug Likeness
0.657
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
26
Num Ring Bonds
20
Organic Count
26
Rad Of Gyration
3.90295
Shadow Xyfrac
0.62362
Shadow Xzfrac
0.64598
Shadow Yzfrac
0.67924
Strain Energy
25.44
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
354.194
Molecular Sasa
568.464
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.2306
Shadow Ylength
10.4389
Shadow Zlength
5.39154
Admet Bbb Level
2
Isomeric Smiles
C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1[C@H](CO)C(=O)OC)NC4=CC=CC=C34
Molecular Savol
493.915
Molecule Weight
354.49
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
9.81616
Admet Solubility
-4.597
Canonical Smiles
CC=C1CN2CCC3=C(C2CC1C(CO)C(=O)OC)NC4=CC=CC=C34
Herb Alias Names
Isositsirikine(16R)-E-Isositsirikine6519-27-316R,19E-isositsirikinemethyl (2R)-2-[(2R,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoateNSC 282700NSC 338932(16R,19E)-isositsirikine17,18-Secoyohimban-16-carboxylic acid, 19,20-didehydro-17-hydroxy-, methyl ester, (16S,19E)-
Minimized Energy
40.77
Molecular Weight
354.190
Molecular Volume
292.92
Molecular Weight
354.4 g/mol
Num Macro Chains
0
Molecular Formula
C21H26N2O3
Molecular Formula
C21H26N2O3
Molecular Formula
C21H26N2O3
Num Rotatable Bonds
3
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
101.469
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.933
Admet Ext Hepatotoxic
3.07952
Admet Unknown Alog P98
0
Molecular Surface Area
364.54
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
65.56
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.178
Admet Ext Ppb Applicability#Md
13.5365
Fda Maximum Daily Dose (Fdamdd)
0.9330.971
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.0209
Admet Ext Ppb Applicability#Mdpvalue
0.00076
Molecular Fractional Polar Surface Area
0.179
Admet Ext Hepatotoxic Applicability#Md
15.9438
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.657