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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15363
- Core Entity Id
- 20243
- Source Entity Count
- 1
- Preferred Name
- Crenatine
- Name En
- Pubchem Id
- 5317256
- Smiles Canonical
- CCC1=NC=C(C2=C1NC3=CC=CC=C32)OC
- Molecular Formula
- C14H14N2O
- Molecular Weight
- 226.2790
- Inchikey
- LWWRUTVIAQDHRE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H14N2O/c1-3-10-14-13(12(17-2)8-15-10)9-6-4-5-7-11(9)16-14/h4-8,16H,3H2,1-2H3
- Isomeric Smiles
- CCC1=NC=C(C2=C1NC3=CC=CC=C32)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.2871
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7280
- Polar Surface Area
- 37.9000
- Molecular Volume
- 182.1300
- Alogp
- 3.1050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Ethyl-4-methoxy-beta-carboline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-Ethyl-4-methoxy-beta-carboline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-ethyl-4-methoxy-beta-carboline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-ethyl-4-methoxy-beta-carboline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Crenatine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Crenatine
Role
preferred
Source
HERB_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-Ethyl-4-methoxy-9H-pyrido[3,4-b]indole
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Ethyl-4-methoxy-9H-pyrido[3,4-b]indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Ethyl-4-methoxy-beta-carboline
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Ethyl-4-methoxy-beta-carboline
Role
alias
Source
HERB_v2
Preferred
No
Name
26585-14-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
26585-14-8
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Pyrido(3,4-b)indole, 1-ethyl-4-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Pyrido(3,4-b)indole, 1-ethyl-4-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3400668
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3400668
Role
alias
Source
HERB_v2
Preferred
No
Name
Crenatin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crenatin
Role
alias
Source
HERB_v2
Preferred
No
Name
Crenatine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crenatine
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90181150
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90181150
Role
alias
Source
HERB_v2
Preferred
No
Name
LWWRUTVIAQDHRE-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
LWWRUTVIAQDHRE-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Ethyl-4-methoxy-beta-carboline苦树皮KU SHU PIIndian Quassiawood Bark1-Ethyl-4-methoxy-9H-pyrido[3,4-b]indole26585-14-89H-Pyrido(3,4-b)indole, 1-ethyl-4-methoxy-CHEMBL3400668CrenatinDTXSID90181150LWWRUTVIAQDHRE-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002532HBIN021668
Npass
NPC19872NPC245816
Tcmid
304587458
Pub Chem
5317256
Tcmbank
TCMBANKIN023381TCMBANKIN060740
Etcm Ingredient
1-Ethyl-4-methoxy-beta-carboline
Itcmdb Generated
ITX-INGREDIENT-8EB19AD616FAITX-INGREDIENT-A51BD78C5350
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.38158
Jx
2.46628
Jy
2.54969
Bic
0.71523
Cic
0.70588
Phi
2.33585
Sic
0.8273
Log D
3.102
Sc 0
17
Sc 1
19
Sc 2
27
Alog P
3.105
Chi 0
11.8281
Chi 1
8.34686
Chi 2
7.0993
In Ch I
InChI=1S/C14H14N2O/c1-3-10-14-13(12(17-2)8-15-10)9-6-4-5-7-11(9)16-14/h4-8,16H,3H2,1-2H3
Mol Wt
226.279
Pmi X
104.359
Energy
53.05
Sc 3 C
6
Sc 3 P
40
Smiles
CCC1=NC=C(C2=C1NC3=CC=CC=C32)OCc1([H])c([H])c(c2c(n3[H])c(C([H])([H])C([H])([H])[H])nc([H])c2OC([H])([H])[H])c3c([H])c1[H]
Zagreb
92
Chi 3 C
0.88327
Chi 3 P
6.63839
Chi V 0
9.94931
Chi V 1
5.77086
Chi V 2
4.0474
Kappa 1
12.0554
Kappa 2
4.93827
Kappa 3
1.96
Mol Log P
3.287100000000001
Sc 3 Ch
0
Alog P Mr
66.996
Chi 3 Ch
0
Dipole X
-0.76485
Dipole Y
-2.2605
Dipole Z
7e-05
Iac Mean
1.45077
In Ch Ikey
LWWRUTVIAQDHRE-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
苦树皮
Admet Bbb
0.248
Chi V 3 C
0.40732
Chi V 3 P
3.13349
Es Sum D O
0
Es Sum T N
0
E Adj Equ
219.777
E Adj Mag
310.764
Hba Count
2
Hbd Count
1
Iac Total
44.9741
Jurs Rasa
0.88275
Jurs Rncg
0.30187
Jurs Rncs
3.81665
Jurs Rpcg
0.26935
Jurs Rpcs
1.95171
Jurs Rpsa
0.11724
Jurs Sasa
396.999
Jurs Tasa
350.455
Jurs Tpsa
46.5446
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
66.4539
Shadow Xz
32.4363
Shadow Yz
26.3546
Shadow Nu
3.41698
Tcm Name2
KU SHU PI
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/2942.mol2
Reference
12
Chi V 3 Ch
0
Dipole Mag
2.38638
Es Sum Aa N
4.435
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
5.41
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.2946
Kappa 2 Am
3.85732
Kappa 3 Am
1.42998
Num Hdonors
1
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
10.065
Es Sum Aa Nh
3.429
Es Sum Aaa C
4.544
Es Sum Aas C
1.909
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
Es Sum S Ch3
3.795
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-140.498
Jurs Dpsa 3
30.2991
Jurs Fnsa 1
0.67695
Jurs Fnsa 2
-0.7781
Jurs Fnsa 3
-0.06096
Jurs Fpsa 1
0.32304
Jurs Fpsa 2
0.12278
Jurs Fpsa 3
0.01536
Jurs Pnsa 1
268.749
Jurs Pnsa 2
-308.904
Jurs Pnsa 3
-24.2009
Jurs Ppsa 1
128.25
Jurs Ppsa 3
6.09824
Jurs Wnsa 1
106.693
Jurs Wnsa 2
-122.634
Jurs Wnsa 3
-9.60774
Jurs Wpsa 1
50.9153
Jurs Wpsa 3
2.42099
Num Pi Bonds
0
Tcm Name En
Indian Quassiawood Bark
Admet Psa 2 D
35.246
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
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.91
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
3
Num H Donors
1
Admet Alog P98
3.105
Admet Ext Ppb
1.79624
Drug Likeness
0.728
Es Count Aa Ch
5
Es Count Aa Nh
1
Es Count Aaa C
4
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
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
2
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
15
Organic Count
17
Rad Of Gyration
2.57374
Shadow Xyfrac
0.59957
Shadow Xzfrac
0.82109
Shadow Yzfrac
0.8125
Strain Energy
30.83
Es Count Ss Ch2
1
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
226.111
Molecular Sasa
416.591
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6183
Shadow Ylength
9.53968
Shadow Zlength
3.40015
Admet Bbb Level
1
Isomeric Smiles
CCC1=NC=C(C2=C1NC3=CC=CC=C32)OC
Molecular Savol
366.493
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.045944
Admet Solubility
-4.783
Canonical Smiles
CCC1=NC=C(C2=C1NC3=CC=CC=C32)OC
Herb Alias Names
Crenatine26585-14-81-Ethyl-4-methoxy-9H-pyrido[3,4-b]indole9H-Pyrido(3,4-b)indole, 1-ethyl-4-methoxy-Crenatin1-Ethyl-4-methoxy-9H-pyrido[3,4-b]indoleCrenatinCHEMBL3400668DTXSID90181150LWWRUTVIAQDHRE-UHFFFAOYSA-N
Minimized Energy
22.22
Molecular Weight
226.110
Molecular Volume
182.13
Molecular Weight
226.27 g/mol226.274
Num Macro Chains
0
Molecular Formula
C14H14N2O
Molecular Formula
C14H14N2O
Molecular Formula
C14H14N2O
Num Rotatable Bonds
2
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
58.2285
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.263
Admet Ext Hepatotoxic
1.74528
Admet Unknown Alog P98
0
Molecular Surface Area
238.82
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
3
Molecular Polar Surface Area
37.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.139
Admet Ext Ppb Applicability#Md
10.0873
Fda Maximum Daily Dose (Fdamdd)
0.858
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.9958
Admet Ext Ppb Applicability#Mdpvalue
0.88271
Molecular Fractional Polar Surface Area
0.158
Admet Ext Hepatotoxic Applicability#Md
11.655
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.7e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00063
Quantitative Estimate Of Drug Likeness（Qed）
0.728