ITCMDBv1
IngredientID 36474

Vindolinine

C21H24N2O2

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Herb: 6Ingredient: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36474
Core Entity Id
43735
Source Entity Count
1
Preferred Name
Vindolinine
Name En
Pubchem Id
134715247
Smiles Canonical
CC1C23CC(C14C5(C2N(CC5)CC=C3)C6=CC=CC=C6N4)C(=O)OC
Molecular Formula
C21H24N2O2
Molecular Weight
336.4350
Inchikey
JSLDLCGKZDUQSH-SBDPWIONSA-N
Inchi
InChI=1S/C21H24N2O2/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2/h3-8,13,15,18,22H,9-12H2,1-2H3/t13-,15+,18+,19+,20-,21-/m1/s1
Isomeric Smiles
C[C@@H]1[C@]23C[C@H]([C@@]14[C@@]5([C@H]2N(CC5)CC=C3)C6=CC=CC=C6N4)C(=O)OC
Cas Id
Ob Score
Mol Logp
2.5618
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.6320
Polar Surface Area
41.5700
Molecular Volume
276.1100
Alogp
2.0730

Names

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

Name
Vindolinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vindolinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vindolinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vindolinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
长春花;卵圆长春花;南蛇藤状山橙;长叶长春花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG CHUN HUA;LUAN YUAN CHANG CHUN HUA;NAN SHE TENG ZHUANG SHAN CHENG;NAN SHE TENG SHAN CHENG;CHANG YE CHANG CHUN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Madagascar Periwinkle;Oval Periwinkle*;Celastrus Melodinus*;Longleaf Periwinkle*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-vindolinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2alpha,3beta,5alpha,12beta,19alpha,20R)-6,7-Didehydro-2,20-cycloaspidospermidine-3-carbox ylic acid, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
(2alpha,3beta,5alpha,12beta,19alpha,20R)-6,7-Didehydro-2,20-cycloaspidospermidine-3-carbox ylic acid, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
5980-02-9
Role
alias
Source
HERB_v2
Preferred
No
Name
5980-02-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:141964
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:141964
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001942
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001942
Role
alias
Source
HERB_v2
Preferred
No
Name
Vindolinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vindolinin
Role
alias
Source
HERB_v2
Preferred
No
Name
Vindolinine
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1R,9R,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo(10.6.1.19,12.01,9.02,7.016,19)icosa-2,4,6,13-tetraene-10-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1R,9R,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (3beta,5alpha,12beta,19alpha,20R)-6,7-didehydro-2,20-cycloaspidospermidine-3-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (3beta,5alpha,12beta,19alpha,20R)-6,7-didehydro-2,20-cycloaspidospermidine-3-carboxylate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

长春花;卵圆长春花;南蛇藤状山橙;长叶长春花CHANG CHUN HUA;LUAN YUAN CHANG CHUN HUA;NAN SHE TENG ZHUANG SHAN CHENG;NAN SHE TENG SHAN CHENG;CHANG YE CHANG CHUN HUAMadagascar Periwinkle;Oval Periwinkle*;Celastrus Melodinus*;Longleaf Periwinkle*(-)-vindolinine(2alpha,3beta,5alpha,12beta,19alpha,20R)-6,7-Didehydro-2,20-cycloaspidospermidine-3-carbox ylic acid, methyl ester5980-02-9CHEBI:141964MEGxp0_001942Vindolininmethyl (1R,9R,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo(10.6.1.19,12.01,9.02,7.016,19)icosa-2,4,6,13-tetraene-10-carboxylatemethyl (1R,9R,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylatemethyl (3beta,5alpha,12beta,19alpha,20R)-6,7-didehydro-2,20-cycloaspidospermidine-3-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN047958HBIN047959
Npass
NPC137589
Tcmid
2248341127
Tcm Id
17924220
Pub Chem
13471524724148538
Tcmbank
TCMBANKIN050742TCMBANKIN060340
Etcm Ingredient
Vindolinine
Itcmdb Generated
ITX-INGREDIENT-91BCD2CCE344ITX-INGREDIENT-EBB724C9B660

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.13366
Jx
1.6231
Jy
1.66724
Bic
0.80589
Cic
0.51019
Phi
2.52974
Sic
0.89013
Log D
1.923
Sc 0
25
Sc 1
30
Sc 2
50
Alog P
2.073
Chi 0
16.9743
Chi 1
12.1419
Chi 2
11.7407
In Ch I
InChI=1S/C21H24N2O2/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2/h3-8,13,15,18,22H,9-12H2,1-2H3/t13-,15+,18+,19+,20-,21-/m1/s1
Mol Wt
336.4350000000001
Pmi X
267.525
Energy
113.56
Sc 3 C
17
Sc 3 P
85
Smiles
CC1C23CC(C14C5(C2N(CC5)CC=C3)C6=CC=CC=C6N4)C(=O)OCc1([H])c([H])c([C@@]([C@@]([H])([C@@]2([H])C([H])([H])[H])C3([H])[H])([C@]([H])(N3C([H])([H])C([H])=C4[H])[C@]24C([H])([H])[C@@]5([H])C(OC([H])([H])[H])=O)[C@@]5([H])N6[H])c6c([H])c1[H]
Zagreb
160
Chi 3 C
2.21794
Chi 3 P
11.8136
Chi V 0
14.7359
Chi V 1
9.49955
Chi V 2
8.70073
Kappa 1
16
Kappa 2
5.0784
Kappa 3
1.60775
Mol Log P
2.561800000000001
Sc 3 Ch
0
Alog P Mr
97.856
Chi 3 Ch
0
Dipole X
-5.35327
Dipole Y
-0.401
Dipole Z
0.9745
Iac Mean
1.40495
In Ch Ikey
JSLDLCGKZDUQSH-SBDPWIONSA-N
Is Chiral
0
Tcm Name
长春花;卵圆长春花;南蛇藤状山橙;长叶长春花
Admet Bbb
-0.184
Chi V 3 C
1.6678
Chi V 3 P
8.28979
Es Sum D O
12.774
Es Sum T N
0
E Adj Equ
452.932
E Adj Mag
664.386
Hba Count
2
Hbd Count
1
Iac Total
68.843
Jurs Rasa
0.85968
Jurs Rncg
0.18876
Jurs Rncs
3.15517
Jurs Rpcg
0.51015
Jurs Rpcs
3.69646
Jurs Rpsa
0.14031
Jurs Sasa
486.041
Jurs Tasa
417.84
Jurs Tpsa
68.2003
Num Atoms
25
Num Bonds
30
Num Rings
6
Shadow Xy
79.4254
Shadow Xz
53.2561
Shadow Yz
43.5177
Shadow Nu
1.69957
Tcm Name2
CHANG CHUN HUA;LUAN YUAN CHANG CHUN HUA;NAN SHE TENG ZHUANG SHAN CHENG;NAN SHE TENG SHAN CHENG;CHANG YE CHANG CHUN HUA
V Adj Equ
285.116
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/8880.mol2
Reference
2, 658, 1521
Chi V 3 Ch
0
Dipole Mag
5.45599
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
5.261
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5123
Kappa 2 Am
4.35793
Kappa 3 Am
1.33227
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
3
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.755
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.669
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.803
Es Sum Dss C
-0.049
Es Sum S Ch3
3.961
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.775
Es Sum Sss N
2.689
Jurs Dpsa 1
-159.98
Jurs Dpsa 3
38.9894
Jurs Fnsa 1
0.66457
Jurs Fnsa 2
-1.12339
Jurs Fnsa 3
-0.06665
Jurs Fpsa 1
0.33542
Jurs Fpsa 2
0.17444
Jurs Fpsa 3
0.01357
Jurs Pnsa 1
323.01
Jurs Pnsa 2
-546.01
Jurs Pnsa 3
-32.3924
Jurs Ppsa 1
163.03
Jurs Ppsa 3
6.59707
Jurs Wnsa 1
156.996
Jurs Wnsa 2
-265.383
Jurs Wnsa 3
-15.744
Jurs Wpsa 1
79.2393
Jurs Wpsa 3
3.20644
Num Pi Bonds
0
Tcm Name En
Madagascar Periwinkle;Oval Periwinkle*;Celastrus Melodinus*;Longleaf Periwinkle*
Admet Psa 2 D
42.393
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.107
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.769
Es Sum Sss Nh
0
Es Sum Ssss C
0.146
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
2.073
Admet Ext Ppb
-3.24959
Drug Likeness
0.632
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
2
Es Count Dss C
1
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
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
25
Rad Of Gyration
2.80084
Shadow Xyfrac
0.62624
Shadow Xzfrac
0.59982
Shadow Yzfrac
0.58316
Strain Energy
33.8
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
336.184
Molecular Sasa
491.34
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.2841
Shadow Ylength
10.3247
Shadow Zlength
7.22773
Admet Bbb Level
2
Isomeric Smiles
C[C@@H]1[C@]23C[C@H]([C@@]14[C@@]5([C@H]2N(CC5)CC=C3)C6=CC=CC=C6N4)C(=O)OC
Molecular Savol
427.656
Num Atom Classes
25
Num Bridge Bonds
16
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.935799
Admet Solubility
-4.593
Canonical Smiles
CC1C23CC(C14C5(C2N(CC5)CC=C3)C6=CC=CC=C6N4)C(=O)OC
Herb Alias Names
5980-02-9Vindolininmethyl (1R,9R,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylateCHEBI:141964(2alpha,3beta,5alpha,12beta,19alpha,20R)-6,7-Didehydro-2,20-cycloaspidospermidine-3-carbox ylic acid, methyl estermethyl (3beta,5alpha,12beta,19alpha,20R)-6,7-didehydro-2,20-cycloaspidospermidine-3-carboxylate(-)-vindolininemethyl (1R,9R,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo(10.6.1.19,12.01,9.02,7.016,19)icosa-2,4,6,13-tetraene-10-carboxylateMEGxp0_001942
Minimized Energy
79.76
Molecular Weight
336.180
Molecular Volume
276.11
Molecular Weight
336.4 g/mol336.427
Num Macro Chains
0
Molecular Formula
C21H24N2O2
Molecular Formula
C21H24N2O2
Molecular Formula
C21H24N2O2
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
25
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
59.7337
Num Bridge Head Atoms
5
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.492
Admet Ext Hepatotoxic
-7.51574
Admet Unknown Alog P98
0
Molecular Surface Area
315.78
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
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
41.57
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.121
Admet Ext Ppb Applicability#Md
12.7279
Fda Maximum Daily Dose (Fdamdd)
0.930
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.9151
Admet Ext Ppb Applicability#Mdpvalue
0.013619
Molecular Fractional Polar Surface Area
0.131
Admet Ext Hepatotoxic Applicability#Md
11.7676
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000409
Quantitative Estimate Of Drug Likeness（Qed）
0.632