Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Reference: 3Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36461
- Core Entity Id
- 43721
- Source Entity Count
- 1
- Preferred Name
- Vincamine
- Name En
- Pubchem Id
- 15376
- Smiles Canonical
- CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(C2)(C(=O)OC)O
- Molecular Formula
- C21H26N2O3
- Molecular Weight
- 354.4500
- Inchikey
- RXPRRQLKFXBCSJ-GIVPXCGWSA-N
- Inchi
- InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1
- Isomeric Smiles
- CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@](C2)(C(=O)OC)O
- Cas Id
- 1617-90-9
- Ob Score
- Mol Logp
- 2.9525
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8430
- Polar Surface Area
- 54.7000
- Molecular Volume
- 296.6900
- Alogp
- 3.5460
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vincamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vincamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vincamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
vincamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Vincamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Vincamine
Role
alias
Source
HERB_v2
Preferred
No
Name
1617-90-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
1617-90-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Angiopac
Role
alias
Source
itcmdb_public
Preferred
No
Name
Angiopac
Role
alias
Source
HERB_v2
Preferred
No
Name
Arteriovinca
Role
alias
Source
HERB_v2
Preferred
No
Name
Arteriovinca
Role
alias
Source
itcmdb_public
Preferred
No
Name
Devincan
Role
alias
Source
HERB_v2
Preferred
No
Name
Devincan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Minorine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Minorine
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxygeron
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxygeron
Role
alias
Source
HERB_v2
Preferred
No
Name
Pervincamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pervincamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Vincamidol
Role
alias
Source
HERB_v2
Preferred
No
Name
Vincamidol
Role
alias
Source
itcmdb_public
Preferred
No
Name
蔓长春花;长春花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAN CHANG CHUN HUA;CHANG CHUN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Periwinkle;Madagascar Periwinkle
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Vincamine1617-90-9AngiopacArteriovincaDevincanMinorineOxygeronPervincamineVincamidol蔓长春花;长春花MAN CHANG CHUN HUA;CHANG CHUN HUACommon Periwinkle;Madagascar Periwinkle
Cross References
Trusted external identifiers retained for this final record.
Cas
1617-90-9
Herb
HBIN047941
Npass
NPC289299
Tcmid
22473
Tcm Id
18624215
Pub Chem
15376
Tcmbank
TCMBANKIN000033TCMBANKIN057545
Drug Bank
DB13374
Etcm Ingredient
Vincamine
Itcmdb Generated
ITX-INGREDIENT-9B9718E44021ITX-INGREDIENT-8786137E4225
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.16197
Jx
1.83994
Jy
1.91092
Bic
0.80503
Cic
0.53846
Phi
3.42932
Sic
0.88544
Log D
3.028
Sc 0
26
Sc 1
30
Sc 2
48
Alog P
3.546
Chi 0
18.1041
Chi 1
12.5546
Chi 2
11.8424
In Ch I
InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1
Mol Wt
354.4500000000002
Pmi X
271.096
Cas Id
1617-90-9
Energy
71.79
Sc 3 C
16
Sc 3 P
76
Smiles
CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(C2)(C(=O)OC)O
Zagreb
156
Chi 3 C
2.38515
Chi 3 P
11.4819
Chi V 0
15.4946
Chi V 1
9.73115
Chi V 2
8.2093
Kappa 1
18.0556
Kappa 2
6.25
Kappa 3
2.29362
Mol Log P
2.952500000000002
Sc 3 Ch
0
Alog P Mr
99.498
Chi 3 Ch
0
Dipole X
-0.07155
Dipole Y
4.95381
Dipole Z
-2.13966
Iac Mean
1.44649
In Ch Ikey
RXPRRQLKFXBCSJ-GIVPXCGWSA-N
Is Chiral
0
Tcm Name
蔓长春花;长春花
Admet Bbb
0.06
Chi V 3 C
1.46948
Chi V 3 P
7.17828
Es Sum D O
12.767
Es Sum T N
0
E Adj Equ
440.801
E Adj Mag
632.156
Hba Count
2
Hbd Count
0
Iac Total
75.2179
Jurs Rasa
0.86232
Jurs Rncg
0.1923
Jurs Rncs
4.73903
Jurs Rpcg
0.44941
Jurs Rpcs
0.43418
Jurs Rpsa
0.13767
Jurs Sasa
499.113
Jurs Tasa
430.4
Jurs Tpsa
68.7134
Num Atoms
26
Num Bonds
30
Num Rings
5
Shadow Xy
86.2946
Shadow Xz
49.5721
Shadow Yz
46.101
Shadow Nu
1.93506
Tcm Name2
MAN CHANG CHUN HUA;CHANG CHUN HUA
V Adj Equ
292.241
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/8872.mol2
Reference
4, 658
Chi V 3 Ch
0
Dipole Mag
5.39662
Es Sum Aa N
5.177
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
11.607
Es Sum Ss O
5.035
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4812
Kappa 2 Am
5.40993
Kappa 3 Am
1.92082
Num Hdonors
1
Num Chains
4
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
7.895
Es Sum Aa Nh
0
Es Sum Aaa C
1.754
Es Sum Aas C
2.099
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.658
Es Sum S Ch3
3.505
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.522
Jurs Dpsa 1
-253.723
Jurs Dpsa 3
38.7549
Jurs Fnsa 1
0.75417
Jurs Fnsa 2
-1.43628
Jurs Fnsa 3
-0.06973
Jurs Fpsa 1
0.24582
Jurs Fpsa 2
0.1691
Jurs Fpsa 3
0.00792
Jurs Pnsa 1
376.418
Jurs Pnsa 2
-716.862
Jurs Pnsa 3
-34.8019
Jurs Ppsa 1
122.695
Jurs Ppsa 3
3.95303
Jurs Wnsa 1
187.875
Jurs Wnsa 2
-357.795
Jurs Wnsa 3
-17.3701
Jurs Wpsa 1
61.2388
Jurs Wpsa 3
1.97301
Num Pi Bonds
0
Tcm Name En
Common Periwinkle;Madagascar Periwinkle
Admet Psa 2 D
55.747
Es Count Aa N
1
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
6.315
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.168
Es Sum Sss Nh
0
Es Sum Ssss C
-2.026
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
3.546
Admet Ext Ppb
-0.511396
Drug Likeness
0.843
Es Count Aa Ch
4
Es Count Aa Nh
0
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
0
Es Count Dss C
1
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
5
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
23
Organic Count
26
Rad Of Gyration
2.88076
Shadow Xyfrac
0.66131
Shadow Xzfrac
0.71022
Shadow Yzfrac
0.68364
Strain Energy
25.32
Es Count Ss Ch2
7
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
354.194
Molecular Sasa
546.425
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6217
Shadow Ylength
11.2281
Shadow Zlength
6.00583
Admet Bbb Level
1
Isomeric Smiles
CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@](C2)(C(=O)OC)O
Molecular Savol
474.527
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
5.91084
Admet Solubility
-5.339
Canonical Smiles
CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(C2)(C(=O)OC)O
Herb Alias Names
1617-90-9PervincamineDevincanArteriovincaAngiopacMinorineVincamidol(+)-VincamineOxygeron
Minimized Energy
46.47
Molecular Weight
354.190
Molecular Volume
296.69
Molecular Weight
354.44
Num Macro Chains
0
Molecular Formula
C21H26N2O3
Molecular Formula
C21H26N2O3
Molecular Formula
C21H26N2O3
Num Rotatable Bonds
2
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
3
Molecular Polar Sasa
94.3736
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.137
Admet Ext Hepatotoxic
0.599147
Admet Unknown Alog P98
0
Molecular Surface Area
357.64
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
54.7
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.172
Admet Ext Ppb Applicability#Md
14.7357
Fda Maximum Daily Dose (Fdamdd)
0.973
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.548
Admet Ext Ppb Applicability#Mdpvalue
0.000003
Molecular Fractional Polar Surface Area
0.152
Admet Ext Hepatotoxic Applicability#Md
16.9374
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.843