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Herb: 3Ingredient: 1Target: 12Links: 15
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5758
- Core Entity Id
- 9588
- Source Entity Count
- 1
- Preferred Name
- 4,9-dimethoxy-1-vinyl-$b-carboline
- Name En
- Pubchem Id
- 5316876
- Smiles Canonical
- COC1=CN=C(C2=C1C3=CC=CC=C3N2OC)C=C
- Molecular Formula
- C15H14N2O2
- Molecular Weight
- 254.2890
- Inchikey
- IOKBUNVDGRBBPU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H14N2O2/c1-4-11-15-14(13(18-2)9-16-11)10-7-5-6-8-12(10)17(15)19-3/h4-9H,1H2,2-3H3
- Isomeric Smiles
- COC1=CN=C(C2=C1C3=CC=CC=C3N2OC)C=C
- Cas Id
- Ob Score
- 65.3010
- Mol Logp
- 2.8995
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7210
- Polar Surface Area
- 36.2800
- Molecular Volume
- 198.5900
- Alogp
- 0.9130
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4,9-Dimethoxy-1-Vinyl-$B-Carboline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4,9-dimethoxy-1-vinyl-$b-carboline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,9-dimethoxy-1-vinyl-$b-carboline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-ethenyl-4,9-dimethoxypyrido[3,4-b]indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-ethenyl-4,9-dimethoxypyrido[3,4-b]indole
Role
alias
Source
HERB_v2
Preferred
No
Name
4,9-Dimethoxy-1-vinyl-beta-carboline
Role
alias
Source
HERB_v2
Preferred
No
Name
4,9-Dimethoxy-1-vinyl-beta-carboline
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229014
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229014
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3401842
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3401842
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,9-Dimethoxy-1-Vinyl-Beta-Carboline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
苦树皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU SHU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Quassiawood Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-ethenyl-4,8-dimethoxy-9H-pyrido[3,4-b]indole
Role
alias
Source
TCMBank
Preferred
No
Name
1-ethenyl-4,9-dimethoxy-pyrido[3,4-b]indole
Role
alias
Source
TCMBank
Preferred
No
Name
4,8-dimethoxy-1-vinyl-9H-$b-carboline
Role
alias
Source
TCMBank
Preferred
No
Name
4,8-dimethoxy-1-vinyl-9H-pyrido[3,4-b]indole
Role
alias
Source
TCMBank
Preferred
No
Name
4,9-dimethoxy-1-vinyl-β-carboline
Role
alias
Source
TCMBank
Preferred
No
Name
4,9-dimethoxy-1-vinylpyrido[3,4-b]indole
Role
alias
Source
TCMBank
Preferred
No
Name
88142-62-5
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSUU4
Role
alias
Source
TCMBank
Preferred
No
Name
Kumujian G
Role
alias
Source
TCMBank
Preferred
No
Name
Picrasidine D
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-ethenyl-4,9-dimethoxypyrido[3,4-b]indole4,9-Dimethoxy-1-vinyl-beta-carbolineCHEBI:229014CHEMBL3401842苦树皮KU SHU PIIndian Quassiawood Bark1-ethenyl-4,8-dimethoxy-9H-pyrido[3,4-b]indole1-ethenyl-4,9-dimethoxy-pyrido[3,4-b]indole4,8-dimethoxy-1-vinyl-9H-$b-carboline4,8-dimethoxy-1-vinyl-9H-pyrido[3,4-b]indole4,9-dimethoxy-1-vinyl-β-carboline4,9-dimethoxy-1-vinylpyrido[3,4-b]indole88142-62-5AC1NSUU4Kumujian GPicrasidine D
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010154HBIN010155
Npass
NPC267928
Tcmid
258496296
Tcmsp
MOL012140MOL010629
Sym Map
SMIT12938SMIT21455SMIT00967
Tcm Id
7876
Pub Chem
5316876
Tcmbank
TCMBANKIN026838TCMBANKIN061899
Etcm Ingredient
4,9-Dimethoxy-1-vinyl-beta-carboline
Itcmdb Generated
ITX-INGREDIENT-5B9A4DED47EFITX-INGREDIENT-775A49C66048ITX-INGREDIENT-A73A20726AB7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72161
Jx
2.54005
Jy
2.6644
Bic
0.76221
Cic
0.52631
Phi
2.81402
Sic
0.8761
Log D
1.114
Sc 0
19
Sc 1
21
Sc 2
30
Type
Other ingredients
Alog P
0.913
Chi 0
13.4054
Chi 1
9.31239
Chi 2
7.75297
In Ch I
InChI=1S/C15H14N2O2/c1-4-11-15-14(13(18-2)9-16-11)10-7-5-6-8-12(10)17(15)19-3/h4-9H,1H2,2-3H3
Mol Wt
254.289
Pmi X
161.714
Energy
63.76
Sc 3 C
7
Sc 3 P
46
Smiles
c1([H])c([H])c([H])c(c(c(OC([H])([H])[H])c([H])nc2C([H])=C([H])[H])c2n3OC([H])([H])[H])c3c1[H]
Zagreb
102
Chi 3 C
0.9638
Chi 3 P
7.37508
Chi V 0
10.8821
Chi V 1
5.94516
Chi V 2
4.13364
Kappa 1
13.9592
Kappa 2
5.78
Kappa 3
2.17769
Mol Log P
2.899500000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
72.463
Chi 3 Ch
0
Dipole X
-1.13772
Dipole Y
-0.60805
Dipole Z
-0.00023
Iac Mean
1.53208
In Ch Ikey
IOKBUNVDGRBBPU-UHFFFAOYSA-N
Is Chiral
0
Ob Score
65.30165.30102526
Suppress
0
Tcm Name
苦树皮
Admet Bbb
0.344
Chi V 3 C
0.42423
Chi V 3 P
3.23782
Es Sum D O
0
Es Sum T N
0
E Adj Equ
253.051
E Adj Mag
354.413
Hba Count
3
Hbd Count
0
Iac Total
50.5587
Jurs Rasa
0.91302
Jurs Rncg
0.25334
Jurs Rncs
2.87732
Jurs Rpcg
0.1921
Jurs Rpcs
1.25273
Jurs Rpsa
0.08697
Jurs Sasa
419.968
Jurs Tasa
383.443
Jurs Tpsa
36.5252
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
74.8846
Shadow Xz
31.8322
Shadow Yz
31.8421
Shadow Nu
3.33889
Tcm Name2
KU SHU PI
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/2496.mol2
Reference
12
Chi V 3 Ch
0
Dipole Mag
1.29
Es Sum Aa N
8.86
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
10.633
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.8945
Kappa 2 Am
4.49507
Kappa 3 Am
1.57609
Num Hdonors
0
Num Chains
3
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
9.418
Es Sum Aa Nh
0
Es Sum Aaa C
3.193
Es Sum Aas C
1.327
Es Sum Aas N
0
Es Sum D Ch2
3.769
Es Sum Dds N
0
Es Sum Ds Ch
1.655
Es Sum Dss C
0
Es Sum S Ch3
3.14
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-46.5687
Jurs Dpsa 3
34.3629
Jurs Fnsa 1
0.55544
Jurs Fnsa 2
-0.76083
Jurs Fnsa 3
-0.05761
Jurs Fpsa 1
0.44455
Jurs Fpsa 2
0.23716
Jurs Fpsa 3
0.02421
Jurs Pnsa 1
233.268
Jurs Pnsa 2
-319.52
Jurs Pnsa 3
-24.1935
Jurs Ppsa 1
186.7
Jurs Ppsa 3
10.1694
Jurs Wnsa 1
97.9654
Jurs Wnsa 2
-134.188
Jurs Wnsa 3
-10.1605
Jurs Wpsa 1
78.408
Jurs Wpsa 3
4.27082
Num Pi Bonds
0
Tcm Name En
Indian Quassiawood Bark
Admet Psa 2 D
34.469
Es Count Aa N
2
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
3.374
Admet Ext Ppb
1.07209
Drug Likeness
0.721
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
4
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
0
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
15
Organic Count
19
Rad Of Gyration
2.63191
Shadow Xyfrac
0.58233
Shadow Xzfrac
0.82651
Shadow Yzfrac
0.82456
Strain Energy
36.38
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
254.106
Molecular Sasa
452.58
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.3248
Shadow Ylength
11.3551
Shadow Zlength
3.40085
Admet Bbb Level
1
Isomeric Smiles
COC1=CN=C(C2=C1C3=CC=CC=C3N2OC)C=C
Molecular Savol
401.338
Molecule Weight
254.31
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.15176
Admet Solubility
-5.051
Canonical Smiles
COC1=CN=C(C2=C1C3=CC=CC=C3N2OC)C=C
Herb Alias Names
4,9-Dimethoxy-1-vinyl-beta-carboline1-ethenyl-4,9-dimethoxypyrido[3,4-b]indoleCHEMBL3401842CHEBI:229014
Minimized Energy
27.38
Molecular Weight
254.110
Molecular Volume
198.59
Molecular Weight
254.284
Num Macro Chains
0
Molecular Formula
C15H14N2O2
Molecular Formula
C15H14N2O2
Molecular Formula
C15H14N2O2
Num Rotatable Bonds
3
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
57.164
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.42
Admet Ext Hepatotoxic
-1.51833
Admet Unknown Alog P98
0
Molecular Surface Area
266.36
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
36.28
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.126
Admet Ext Ppb Applicability#Md
12.2407
Fda Maximum Daily Dose (Fdamdd)
0.916
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.4895
Admet Ext Ppb Applicability#Mdpvalue
0.053509
Molecular Fractional Polar Surface Area
0.136
Admet Ext Hepatotoxic Applicability#Md
11.5308
Admet Ext Cyp2 D6 Applicability#Mdpvalue
9.4e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001002
Quantitative Estimate Of Drug Likeness（Qed）
0.721