Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36246
- Core Entity Id
- 43480
- Source Entity Count
- 1
- Preferred Name
- Vasicine
- Name En
- Pubchem Id
- 667496
- Smiles Canonical
- O[C@@H]1CCN2Cc3ccccc3N=C12
- Molecular Formula
- C11H12N2O
- Molecular Weight
- 188.2300
- Inchikey
- YIICVSCAKJMMDJ-JTQLQIEISA-N
- Inchi
- InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m0/s1
- Isomeric Smiles
- C1CN2CC3=CC=CC=C3N=C2[C@H]1O
- Cas Id
- Ob Score
- Mol Logp
- 1.2968
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6660
- Polar Surface Area
- 35.8300
- Molecular Volume
- 150.2300
- Alogp
- 0.5140
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vasicine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vasicine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vasicine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vasicine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
大驳骨;骆驼蓬;黄花仔
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA BO GU; LUO TUO PENG; HUANG HUA ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Malabanut ; Common Peganum; CordateIeaf Sida
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Peganine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Vasicine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Vasicine
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-1,2,3,9-Tetrahydropyrrolo(2,1-b)quinazolin-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-1,2,3,9-Tetrahydropyrrolo(2,1-b)quinazolin-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
6159-55-3
Role
alias
Source
HERB_v2
Preferred
No
Name
6159-55-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
6C2ZBI733P
Role
alias
Source
itcmdb_public
Preferred
No
Name
6C2ZBI733P
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2163791
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2163791
Role
alias
Source
HERB_v2
Preferred
No
Name
Peganine
Role
alias
Source
HERB_v2
Preferred
No
Name
Vasicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vasicin
Role
alias
Source
HERB_v2
Preferred
No
Name
骆驼蓬;大驳骨;滨柳穿鱼;黄花子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LUO TUO PENG;DA BO GU;LIU CHUAN YU;HUANG HUA ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Peganum;Malabanut;Yellow Toadflax;Cordateleaf Sida
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
vasicine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大驳骨;骆驼蓬;黄花仔DA BO GU; LUO TUO PENG; HUANG HUA ZIMalabanut ; Common Peganum; CordateIeaf Sida(-)-Peganine(-)-Vasicine(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-ol(R)-1,2,3,9-Tetrahydropyrrolo(2,1-b)quinazolin-3-ol6159-55-36C2ZBI733PCHEMBL2163791PeganineVasicin骆驼蓬;大驳骨;滨柳穿鱼;黄花子LUO TUO PENG;DA BO GU;LIU CHUAN YU;HUANG HUA ZICommon Peganum;Malabanut;Yellow Toadflax;Cordateleaf Sida
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047757HBIN039055
Npass
NPC283130
Tcmid
1675823435
Tcm Id
226
Pub Chem
667496
Tcmbank
TCMBANKIN057528TCMBANKIN050984TCMBANKIN058633
Etcm Ingredient
VasicinePeganine
Itcmdb Generated
ITX-INGREDIENT-1C04C9815732ITX-INGREDIENT-67E88C068BA9ITX-INGREDIENT-811FA40B612AITX-INGREDIENT-E450F18AAFAE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37878
Jx
2.02762
Jy
2.10659
Bic
0.78177
Cic
0.42857
Phi
1.61082
Sic
0.88743
Log D
0.514
Sc 0
14
Sc 1
16
Sc 2
23
Alog P
0.514
Chi 0
9.5436
Chi 1
6.84333
Chi 2
6.25458
In Ch I
InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m0/s1
Mol Wt
188.23
Pmi X
42.354
Energy
42.69
Sc 3 C
5
Sc 3 P
32
Smiles
c1([H])c([H])c([H])c(C([H])([H])N(C([H])([H])C([H])([H])[C@@]2([H])O[H])C2=N3)c3c1[H]
Zagreb
78
Chi 3 C
0.87178
Chi 3 P
5.5761
Chi V 0
7.84971
Chi V 1
4.9393
Chi V 2
3.82474
Kappa 1
9.24218
Kappa 2
3.53875
Kappa 3
1.54687
Mol Log P
1.2968
Sc 3 Ch
0
Alog P Mr
53.889
Chi 3 Ch
0
Dipole X
-1.28536
Dipole Y
-0.31071
Dipole Z
-0.57983
Iac Mean
1.50531
In Ch Ikey
YIICVSCAKJMMDJ-JTQLQIEISA-N
Is Chiral
0
Tcm Name
大驳骨;骆驼蓬;黄花仔
Admet Bbb
-0.557
Chi V 3 C
0.42743
Chi V 3 P
2.88231
Es Sum D O
0
Es Sum T N
0
E Adj Equ
173.925
E Adj Mag
254.084
Hba Count
1
Hbd Count
1
Iac Total
39.1381
Jurs Rasa
0.81049
Jurs Rncg
0.34803
Jurs Rncs
16.7061
Jurs Rpcg
0.34677
Jurs Rpcs
2.26136
Jurs Rpsa
0.1895
Jurs Sasa
335.247
Jurs Tasa
271.717
Jurs Tpsa
63.5305
Num Atoms
14
Num Bonds
16
Num Rings
3
Shadow Xy
52.7387
Shadow Xz
31.1685
Shadow Yz
20.2444
Shadow Nu
2.47994
Tcm Name2
DA BO GU; LUO TUO PENG; HUANG HUA ZI
V Adj Equ
125.845
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/8806.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.4439
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
4.48
Es Sum S Oh
9.677
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.99957
Kappa 2 Am
2.81909
Kappa 3 Am
1.1651
Num Hdonors
1
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.121
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.268
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.85
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.159
Jurs Dpsa 1
-138.645
Jurs Dpsa 3
33.7084
Jurs Fnsa 1
0.70678
Jurs Fnsa 2
-0.7831
Jurs Fnsa 3
-0.08844
Jurs Fpsa 1
0.29321
Jurs Fpsa 2
0.09691
Jurs Fpsa 3
0.01211
Jurs Pnsa 1
236.946
Jurs Pnsa 2
-262.531
Jurs Pnsa 3
-29.6467
Jurs Ppsa 1
98.3012
Jurs Ppsa 3
4.06172
Jurs Wnsa 1
79.4356
Jurs Wnsa 2
-88.013
Jurs Wnsa 3
-9.93899
Jurs Wpsa 1
32.9552
Jurs Wpsa 3
1.36168
Num Pi Bonds
0
Tcm Name En
Malabanut ; Common Peganum; CordateIeaf Sida
Admet Psa 2 D
35.491
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
1
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.632
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.359
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
0.514
Admet Ext Ppb
-2.56633
Drug Likeness
0.666
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
0
Es Count Dss C
1
Es Count S Ch3
0
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
3
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
15
Organic Count
14
Rad Of Gyration
2.28472
Shadow Xyfrac
0.74175
Shadow Xzfrac
0.72619
Shadow Yzfrac
0.70612
Strain Energy
17.42
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
188.095
Molecular Sasa
362.132
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.317
Shadow Ylength
6.89149
Shadow Zlength
4.16018
Admet Bbb Level
3
Isomeric Smiles
C1CN2CC3=CC=CC=C3N=C2[C@H]1O
Molecular Savol
317.923
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.67728
Admet Solubility
-1.385
Canonical Smiles
C1CN2CC3=CC=CC=C3N=C2C1O
Herb Alias Names
6159-55-3Peganine(-)-Peganine(-)-Vasicine(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-ol6C2ZBI733PCHEMBL2163791(R)-1,2,3,9-Tetrahydropyrrolo(2,1-b)quinazolin-3-olVasicin
Minimized Energy
25.27
Molecular Weight
188.090
Molecular Volume
150.23
Molecular Weight
188.226
Num Macro Chains
0
Molecular Formula
C11H12N2O
Molecular Formula
C11H12N2O
Molecular Formula
C11H12N2O
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
56.4685
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.351
Admet Ext Hepatotoxic
-6.50111
Admet Unknown Alog P98
0
Molecular Surface Area
185.16
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
35.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.155
Admet Ext Ppb Applicability#Md
11.8329
Fda Maximum Daily Dose (Fdamdd)
0.344
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.4466
Admet Ext Ppb Applicability#Mdpvalue
0.135066
Molecular Fractional Polar Surface Area
0.193
Admet Ext Hepatotoxic Applicability#Md
11.0865
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000104
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00469
Quantitative Estimate Of Drug Likeness（Qed）
0.664