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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36307
- Core Entity Id
- 43549
- Source Entity Count
- 1
- Preferred Name
- Vasicinol
- Name En
- Pubchem Id
- 442934
- Smiles Canonical
- C1CN2CC3=C(C=CC(=C3)O)N=C2C1O
- Molecular Formula
- C11H12N2O2
- Molecular Weight
- 204.2290
- Inchikey
- WEFMOGRHGUPGMA-JTQLQIEISA-N
- Inchi
- InChI=1S/C11H12N2O2/c14-8-1-2-9-7(5-8)6-13-4-3-10(15)11(13)12-9/h1-2,5,10,14-15H,3-4,6H2/t10-/m0/s1
- Isomeric Smiles
- C1CN2CC3=C(C=CC(=C3)O)N=C2[C@H]1O
- Cas Id
- Ob Score
- Mol Logp
- 1.0024
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6630
- Polar Surface Area
- 56.0600
- Molecular Volume
- 160.5200
- Alogp
- 0.2720
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vasicinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vasicinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vasicinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
vasicinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
黄花仔; 大驳骨;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA ZI; DA BO GU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CordateIeaf Sida; Malabanut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-3,7-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-3,7-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
5081-51-6
Role
alias
Source
HERB_v2
Preferred
No
Name
5081-51-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9DOK
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9DOK
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762482
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762482
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10743
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10743
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9935
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9935
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-10059
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-10059
Role
alias
Source
itcmdb_public
Preferred
No
Name
GLXC-17875
Role
alias
Source
itcmdb_public
Preferred
No
Name
GLXC-17875
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1102
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1102
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy vasicine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-6-Hydroxypeganine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Vasicinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-3,7-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Hydroxyvasicine
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS022647903
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11904183
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄花仔; 大驳骨;HUANG HUA ZI; DA BO GUCordateIeaf Sida; Malabanut(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-3,7-diol5081-51-6AC1L9DOKAKOS040762482C10743CHEBI:9935FS-10059GLXC-17875HY-N11027-hydroxy vasicine(+)-6-Hydroxypeganine(+)-Vasicinol1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-3,7-diol6-HydroxyvasicineAKOS022647903SCHEMBL11904183
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047758HBIN013292
Tcmid
2233310820
Pub Chem
4429344486241
Tcmbank
TCMBANKIN036704TCMBANKIN057529TCMBANKIN044887
Etcm Ingredient
Vasicinol7-hydroxy vasicine
Itcmdb Generated
ITX-INGREDIENT-A4E6CC0BC946ITX-INGREDIENT-DAFCC24366DEITX-INGREDIENT-51955A51E617
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.64022
Jx
2.02153
Jy
2.11085
Bic
0.82877
Cic
0.26666
Phi
1.80542
Sic
0.93174
Log D
-0.018
Sc 0
15
Sc 1
17
Sc 2
25
Alog P
0.272
Chi 0
10.4138
Chi 1
7.23718
Chi 2
6.88835
In Ch I
InChI=1S/C11H12N2O2/c14-8-1-2-9-7(5-8)6-13-4-3-10(15)11(13)12-9/h1-2,5,10,14-15H,3-4,6H2/t10-/m0/s1
Mol Wt
204.229
Pmi X
49.0221
Energy
43.02
Sc 3 C
6
Sc 3 P
34
Smiles
C1CN2CC3=C(C=CC(=C3)O)N=C2C1Oc1(O[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
84
Chi 3 C
1.16046
Chi 3 P
5.91165
Chi V 0
8.21957
Chi V 1
5.07359
Chi V 2
4.00904
Kappa 1
10.173
Kappa 2
3.78559
Kappa 3
1.74394
Mol Log P
1.0024
Sc 3 Ch
0
Alog P Mr
55.583
Chi 3 Ch
0
Dipole X
-2.44326
Dipole Y
-0.40468
Dipole Z
-0.62357
Iac Mean
1.60402
In Ch Ikey
WEFMOGRHGUPGMA-JTQLQIEISA-N
Is Chiral
0
Tcm Name
黄花仔; 大驳骨;
Admet Bbb
-0.961
Chi V 3 C
0.50197
Chi V 3 P
2.95958
Es Sum D O
0
Es Sum T N
0
E Adj Equ
192.054
E Adj Mag
282.193
Hba Count
1
Hbd Count
2
Iac Total
43.3087
Jurs Rasa
0.66675
Jurs Rncg
0.28658
Jurs Rncs
13.8795
Jurs Rpcg
0.2819
Jurs Rpcs
1.70218
Jurs Rpsa
0.33324
Jurs Sasa
352.099
Jurs Tasa
234.763
Jurs Tpsa
117.336
Num Atoms
15
Num Bonds
17
Num Rings
3
Shadow Xy
56.1443
Shadow Xz
33.4413
Shadow Yz
21.054
Shadow Nu
2.68345
Tcm Name2
HUANG HUA ZI; DA BO GU
V Adj Equ
137.838
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/8807.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
2.55384
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
4.381
Es Sum S Oh
19.033
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.88142
Kappa 2 Am
3.04921
Kappa 3 Am
1.33488
Num Hdonors
2
Num Chains
2
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
5.2
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.103
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.743
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.087
Jurs Dpsa 1
-139.556
Jurs Dpsa 3
49.1621
Jurs Fnsa 1
0.69817
Jurs Fnsa 2
-0.93942
Jurs Fnsa 3
-0.12644
Jurs Fpsa 1
0.30182
Jurs Fpsa 2
0.12271
Jurs Fpsa 3
0.01318
Jurs Pnsa 1
245.827
Jurs Pnsa 2
-330.768
Jurs Pnsa 3
-44.5182
Jurs Ppsa 1
106.272
Jurs Ppsa 3
4.64397
Jurs Wnsa 1
86.5556
Jurs Wnsa 2
-116.463
Jurs Wnsa 3
-15.6748
Jurs Wpsa 1
37.4181
Jurs Wpsa 3
1.63513
Num Pi Bonds
0
Tcm Name En
CordateIeaf Sida; Malabanut
Admet Psa 2 D
56.306
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.393
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.445
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
0.272
Admet Ext Ppb
-7.14115
Drug Likeness
0.663
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
4
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
15
Organic Count
15
Rad Of Gyration
2.34647
Shadow Xyfrac
0.69063
Shadow Xzfrac
0.71683
Shadow Yzfrac
0.69498
Strain Energy
17.86
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
204.09
Molecular Sasa
371.767
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.1887
Shadow Ylength
7.2657
Shadow Zlength
4.1695
Admet Bbb Level
3
Isomeric Smiles
C1CN2CC3=C(C=CC(=C3)O)N=C2[C@H]1O
Molecular Savol
327.055
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.25282
Admet Solubility
-0.872
Canonical Smiles
C1CN2CC3=C(C=CC(=C3)O)N=C2C1O
Herb Alias Names
5081-51-6(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-3,7-diolC10743AC1L9DOKCHEBI:9935GLXC-17875HY-N1102AKOS040762482FS-10059
Minimized Energy
25.16
Molecular Weight
204.090
Molecular Volume
160.52
Molecular Weight
204.22 g/mol204.225
Num Macro Chains
0
Molecular Formula
C11H12N2O2
Molecular Formula
C11H12N2O2
Molecular Formula
C11H12N2O2
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
91.9701
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.923
Admet Ext Hepatotoxic
-4.86297
Admet Unknown Alog P98
0
Molecular Surface Area
196.49
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
56.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.247
Admet Ext Ppb Applicability#Md
11.779
Fda Maximum Daily Dose (Fdamdd)
0.659
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.7332
Admet Ext Ppb Applicability#Mdpvalue
0.150391
Molecular Fractional Polar Surface Area
0.285
Admet Ext Hepatotoxic Applicability#Md
10.8924
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000051
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.008677
Quantitative Estimate Of Drug Likeness（Qed）
0.617