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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36462
- Core Entity Id
- 43722
- Source Entity Count
- 1
- Preferred Name
- Vincarin
- Name En
- Pubchem Id
- 21550782
- Smiles Canonical
- CC=C1CN2C3CC1C4(C2CC5(C3NC6=CC=CC=C65)C4O)C(=O)OC
- Molecular Formula
- C21H24N2O3
- Molecular Weight
- 352.4340
- Inchikey
- RLUORQGMBKDXPO-FTTMIZDQSA-N
- Inchi
- InChI=1S/C21H24N2O3/c1-3-11-10-23-15-8-13(11)21(19(25)26-2)16(23)9-20(18(21)24)12-6-4-5-7-14(12)22-17(15)20/h3-7,13,15-18,22,24H,8-10H2,1-2H3/b11-3-/t13?,15?,16-,17?,18?,20+,21+/m1/s1
- Isomeric Smiles
- C/C=C\1/CN2[C@@H]3C[C@]45C(C2CC1[C@]3(C4O)C(=O)OC)NC6=CC=CC=C56
- Cas Id
- Ob Score
- Mol Logp
- 1.6751
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5950
- Polar Surface Area
- 61.8000
- Molecular Volume
- 281.6000
- Alogp
- 1.6370
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vincarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vincarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vincarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vincarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
长春花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG CHUN HUA;DA CHANG CHUN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Madagascar Periwinkle;Greater Periwinkle
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Vincarine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
vincarine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Quebrachidine
Role
alias
Source
HERB_v2
Preferred
No
Name
21641-60-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Ajmalan-16-carboxylic acid, 19,20-didehydro-1-demethyl-17-hydroxy-, methyl ester, (2epsilon,17S,19E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 19,20-didehydro-1-demethyl-17-hydroxyajmalan-16-carboxylate (2epsilon,17S,19E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (10S,13E,16S,18S)-13-ethylidene-18-hydroxy-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2(7),3,5-triene-17-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
长春花CHANG CHUN HUA;DA CHANG CHUN HUAMadagascar Periwinkle;Greater PeriwinkleVincarine(+)-Quebrachidine21641-60-1Ajmalan-16-carboxylic acid, 19,20-didehydro-1-demethyl-17-hydroxy-, methyl ester, (2epsilon,17S,19E)-Methyl 19,20-didehydro-1-demethyl-17-hydroxyajmalan-16-carboxylate (2epsilon,17S,19E)-methyl (10S,13E,16S,18S)-13-ethylidene-18-hydroxy-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2(7),3,5-triene-17-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047942HBIN047943
Npass
NPC197580
Tcmid
22474
Tcm Id
18524216
Pub Chem
215507821395969356445097
Tcmbank
TCMBANKIN052293TCMBANKIN059416TCMBANKIN016915
Etcm Ingredient
Vincarin
Itcmdb Generated
ITX-INGREDIENT-0720DA4D63C7ITX-INGREDIENT-F9B59E2B79DE
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.13294
Jx
1.61163
Jy
1.66581
Bic
0.79942
Cic
0.56749
Phi
2.71079
Sic
0.87926
Log D
1.404
Sc 0
26
Sc 1
31
Sc 2
52
Alog P
1.637
Chi 0
17.8446
Chi 1
12.6006
Chi 2
12.0211
In Ch I
InChI=1S/C21H24N2O3/c1-3-11-10-23-15-8-13(11)21(19(25)26-2)16(23)9-20(18(21)24)12-6-4-5-7-14(12)22-17(15)20/h3-7,13,15-18,22,24H,8-10H2,1-2H3/b11-3-/t13?,15?,16-,17?,18?,20+,21+/m1/s1
Mol Wt
352.434
Pmi X
163.025
Energy
96.27
Sc 3 C
18
Sc 3 P
90
Smiles
CC=C1CN2C3CC1C4(C2CC5(C3NC6=CC=CC=C65)C4O)C(=O)OC[C@]([H])([C@](C(OC([H])([H])[H])=O)([C@]1([H])O[H])[C@@]([H])(C2([H])[H])\C(=C([H])/C([H])([H])[H])\C3([H])[H])(C([H])([H])[C@]1(c(c([H])c([H])c([H])c4[H])c4N5[H])[C@]56[H])N3[C@]26[H]
Zagreb
166
Chi 3 C
2.26004
Chi 3 P
12.5045
Chi V 0
15.1057
Chi V 1
9.6366
Chi V 2
8.64657
Kappa 1
16.9095
Kappa 2
5.32544
Kappa 3
1.63555
Mol Log P
1.6751
Sc 3 Ch
0
Alog P Mr
98.847
Chi 3 Ch
0
Dipole X
3.49593
Dipole Y
-3.36451
Dipole Z
1.28043
Iac Mean
1.4632
In Ch Ikey
RLUORQGMBKDXPO-FTTMIZDQSA-N
Is Chiral
0
Tcm Name
长春花
Admet Bbb
-0.648
Chi V 3 C
1.60743
Chi V 3 P
8.30474
Es Sum D O
13.236
Es Sum T N
0
E Adj Equ
475.239
E Adj Mag
696.846
Hba Count
2
Hbd Count
2
Iac Total
73.1602
Jurs Rasa
0.79686
Jurs Rncg
0.19241
Jurs Rncs
6.39126
Jurs Rpcg
0.39715
Jurs Rpcs
0.67146
Jurs Rpsa
0.20313
Jurs Sasa
481.318
Jurs Tasa
383.544
Jurs Tpsa
97.774
Num Atoms
26
Num Bonds
31
Num Rings
6
Shadow Xy
73.3791
Shadow Xz
60.9622
Shadow Yz
41.4334
Shadow Nu
1.93387
Tcm Name2
CHANG CHUN HUA;DA CHANG CHUN HUA
V Adj Equ
298.908
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/8873.mol2
Reference
4, 658
Chi V 3 Ch
0
Dipole Mag
5.01806
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
11.886
Es Sum Ss O
5.336
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.3758
Kappa 2 Am
4.58387
Kappa 3 Am
1.36007
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
1
Es Count T N
0
Es Sum Aa Ch
8.325
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.301
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.147
Es Sum Dss C
1.052
Es Sum S Ch3
3.515
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.731
Es Sum Sss N
2.49
Jurs Dpsa 1
-220.952
Jurs Dpsa 3
48.7116
Jurs Fnsa 1
0.72952
Jurs Fnsa 2
-1.48196
Jurs Fnsa 3
-0.09067
Jurs Fpsa 1
0.27047
Jurs Fpsa 2
0.18501
Jurs Fpsa 3
0.01054
Jurs Pnsa 1
351.135
Jurs Pnsa 2
-713.292
Jurs Pnsa 3
-43.6375
Jurs Ppsa 1
130.183
Jurs Ppsa 3
5.07405
Jurs Wnsa 1
169.007
Jurs Wnsa 2
-343.32
Jurs Wnsa 3
-21.0035
Jurs Wpsa 1
62.6592
Jurs Wpsa 3
2.44223
Num Pi Bonds
0
Tcm Name En
Madagascar Periwinkle;Greater Periwinkle
Admet Psa 2 D
63.209
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
2.643
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.093
Es Sum Sss Nh
0
Es Sum Ssss C
-1.243
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
1.637
Admet Ext Ppb
-3.0165
Drug Likeness
0.595
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
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
1
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
24
Organic Count
26
Rad Of Gyration
3.49624
Shadow Xyfrac
0.65849
Shadow Xzfrac
0.66652
Shadow Yzfrac
0.71904
Strain Energy
30.6
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
352.179
Molecular Sasa
498.724
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2995
Shadow Ylength
8.37886
Shadow Zlength
6.87714
Admet Bbb Level
3
Isomeric Smiles
C/C=C\1/CN2[C@@H]3C[C@]45C(C2CC1[C@]3(C4O)C(=O)OC)NC6=CC=CC=C56
Molecular Savol
433.909
Num Atom Classes
26
Num Bridge Bonds
15
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.95893
Admet Solubility
-3.846
Canonical Smiles
CC=C1CN2C3CC1C4(C2CC5(C3NC6=CC=CC=C65)C4O)C(=O)OC
Minimized Energy
65.67
Molecular Weight
352.180
Molecular Volume
281.6
Molecular Weight
352.4 g/mol352.427
Num Macro Chains
0
Molecular Formula
C21H24N2O3
Molecular Formula
C21H24N2O3
Molecular Formula
C21H24N2O3
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
26
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
95.2352
Num Bridge Head Atoms
6
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.381
Admet Ext Hepatotoxic
-8.40626
Admet Unknown Alog P98
0
Molecular Surface Area
327.58
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
5
Molecular Polar Surface Area
61.8
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.19
Admet Ext Ppb Applicability#Md
13.5985
Fda Maximum Daily Dose (Fdamdd)
0.912
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.0045
Admet Ext Ppb Applicability#Mdpvalue
0.000591
Molecular Fractional Polar Surface Area
0.188
Admet Ext Hepatotoxic Applicability#Md
13.513
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.595