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Herb: 7Ingredient: 1Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39236
- Core Entity Id
- 71848
- Source Entity Count
- 1
- Preferred Name
- 1-acetyl-beta-carboline
- Name En
- Pubchem Id
- 638667
- Smiles Canonical
- CC(=O)C1=NC=CC2=C1NC3=CC=CC=C23
- Molecular Formula
- C13H10N2O
- Molecular Weight
- 210.2360
- Inchikey
- NXZSUJKPVSDFNF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H10N2O/c1-8(16)12-13-10(6-7-14-12)9-4-2-3-5-11(9)15-13/h2-7,15H,1H3
- Isomeric Smiles
- CC(=O)C1=NC=CC2=C1NC3=CC=CC=C23
- Cas Id
- 50892-83-6
- Ob Score
- 67.1228
- Mol Logp
- 2.9187
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6270
- Polar Surface Area
- 45.7500
- Molecular Volume
- 158.1200
- Alogp
- 2.3410
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Acetyl-Beta-Carboline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Acetyl-beta-carboline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-acetyl beta-carboline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-acetyl-beta-carboline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-acetyl-beta-carboline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(9H-$b-carbolin-1-yl)ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(9H-Pyrido[3,4-b]indol-1-yl)ethan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(9H-Pyrido[3,4-b]indol-1-yl)ethan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(9H-beta-carbolin-1-yl)ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(9H-pyrido[3,4-b]indol-1-yl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(9H-pyrido[3,4-b]indol-1-yl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(9H-pyrido[3,4-b]indol-1-yl)ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-Acetyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Acetyl-b-carboline
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Acetyl-b-carboline
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Acetyl-carboline
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Acetyl-carboline
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Acetyl-|A-carboline
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-acetyl-beta-carboline
Role
alias
Source
TCMBank
Preferred
No
Name
1-acetyl-β-carboline
Role
alias
Source
TCMBank
Preferred
No
Name
50892-83-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
50892-83-6
Role
alias
Source
HERB_v2
Preferred
No
Name
A-carboline
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69598
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69598
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1682931
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1682931
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C13H10N2O/c1-8(16)12-13-10(6-7-14-12)9-4-2-3-5-11(9)15-13/h2-7,15H,1H
Role
alias
Source
TCMBank
Preferred
No
Name
ethanone, 1-(9H-pyrido[3,4-b]indol-1-yl)-
Role
alias
Source
TCMBank
Preferred
No
Name
ethanone, 1-(9H-pyrido[3,4-b]indol-1-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
ethanone, 1-(9H-pyrido[3,4-b]indol-1-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
苦木;垂盆草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Indian Quassiawood;Sedum sarmentosum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-acetyl beta-carboline1-(9H-$b-carbolin-1-yl)ethanone1-(9H-Pyrido[3,4-b]indol-1-yl)ethan-1-one1-(9H-beta-carbolin-1-yl)ethanone1-(9H-pyrido[3,4-b]indol-1-yl)ethanone1-Acetyl-1-Acetyl-b-carboline1-Acetyl-carboline1-Acetyl-|A-carboline1-acetyl-β-carboline50892-83-6A-carbolineCHEBI:69598CHEMBL1682931InChI=1/C13H10N2O/c1-8(16)12-13-10(6-7-14-12)9-4-2-3-5-11(9)15-13/h2-7,15H,1Hethanone, 1-(9H-pyrido[3,4-b]indol-1-yl)-苦木;垂盆草Indian Quassiawood;Sedum sarmentosum4.利水渗湿药(27-27)dampness-resolving medicinal3.利水退黄药(5-5)water-draining and anti-icteric medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
50892-83-6
Herb
HBIN002259
Npass
NPC191415
Tcmid
25187344
Tcmsp
MOL002150
Sym Map
SMIT04451
Tcm Id
213629239
Pub Chem
638667
Tcmbank
TCMBANKIN015379TCMBANKIN051133
Etcm Ingredient
1-acetyl beta-carboline
Itcmdb Generated
ITX-INGREDIENT-D20655D396F8ITX-INGREDIENT-D10780CF6022
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.28063
Jx
2.48209
Jy
2.55133
Bic
0.69388
Cic
0.71936
Phi
1.80007
Sic
0.82015
Log D
2.388
Sc 0
16
Sc 1
18
Sc 2
26
Type
Other ingredients
Alog P
2.341
Chi 0
11.121
Chi 1
7.77085
Chi 2
7.11057
In Ch I
InChI=1S/C13H10N2O/c1-8(16)12-13-10(6-7-14-12)9-4-2-3-5-11(9)15-13/h2-7,15H,1H3
Mol Wt
210.236
Pmi X
61.9519
Cas Id
50892-83-6
Energy
53.75
Sc 3 C
6
Sc 3 P
37
Smiles
CC(=O)C1=NC=CC2=C1NC3=CC=CC=C23
Zagreb
88
37 Flag
37
Chi 3 C
1.04433
Chi 3 P
6.12383
Chi V 0
8.81956
Chi V 1
5.13528
Chi V 2
3.80888
C Count
13
Kappa 1
11.1111
Kappa 2
4.34911
Kappa 3
1.86121
Mol Log P
2.9187
N Count
2
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
61.346
Chi 3 Ch
0
Dipole X
-3.15039
Dipole Y
-2.44004
Dipole Z
0.00139
Iac Mean
1.49563
In Ch Ikey
NXZSUJKPVSDFNF-UHFFFAOYSA-N
Is Chiral
0
Ob Score
67.1227967.1227900167.123
Suppress
0
Tcm Name
苦木;垂盆草
Admet Bbb
-0.121
Chi V 3 C
0.43697
Chi V 3 P
2.76136
Es Sum D O
11.453
Es Sum T N
0
E Adj Equ
205.899
E Adj Mag
296.423
Hba Count
2
Hbd Count
1
Iac Total
38.8864
Jurs Rasa
0.82039
Jurs Rncg
0.2781
Jurs Rncs
10.4291
Jurs Rpcg
0.42326
Jurs Rpcs
3.57802
Jurs Rpsa
0.1796
Jurs Sasa
367.118
Jurs Tasa
301.183
Jurs Tpsa
65.9345
Num Atoms
16
Num Bonds
18
Num Rings
3
Shadow Xy
60.8203
Shadow Xz
32.6077
Shadow Yz
20.9295
Shadow Nu
3.43488
Tcm Name2
KU MU
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/垂盆草/structure/3D/1-acetyl beta-carboline.mol2
Reference
12
Chi V 3 Ch
0
Dipole Mag
3.9848
Es Sum Aa N
4.12
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.09401
Kappa 2 Am
3.16705
Kappa 3 Am
1.25191
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
1
Es Count T N
0
Es Sum Aa Ch
11.61
Es Sum Aa Nh
3.244
Es Sum Aaa C
4.044
Es Sum Aas C
0.508
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.017
Es Sum S Ch3
1.534
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-87.9134
Jurs Dpsa 3
30.4911
Jurs Fnsa 1
0.61973
Jurs Fnsa 2
-0.65221
Jurs Fnsa 3
-0.072
Jurs Fpsa 1
0.38026
Jurs Fpsa 2
0.16105
Jurs Fpsa 3
0.01105
Jurs Pnsa 1
227.516
Jurs Pnsa 2
-239.437
Jurs Pnsa 3
-26.4317
Jurs Ppsa 1
139.602
Jurs Ppsa 3
4.05938
Jurs Wnsa 1
83.525
Jurs Wnsa 2
-87.9017
Jurs Wnsa 3
-9.70354
Jurs Wpsa 1
51.2504
Jurs Wpsa 3
1.49027
Num Pi Bonds
0
Tcm Name En
Indian Quassiawood;Sedum sarmentosum
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
3.利水退黄药(5-5)
Admet Psa 2 D
43.616
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
0
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
3
Num H Donors
1
Admet Alog P98
2.341
Admet Ext Ppb
-0.206318
Drug Likeness
0.627
Es Count Aa Ch
6
Es Count Aa Nh
1
Es Count Aaa C
4
Es Count Aas C
1
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
1
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
10
Num Ring Bonds
15
Organic Count
16
Rad Of Gyration
2.6126
Shadow Xyfrac
0.66271
Shadow Xzfrac
0.82109
Shadow Yzfrac
0.78333
Strain Energy
31.14
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
210.079
Molecular Sasa
380.999
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6794
Shadow Ylength
7.85785
Shadow Zlength
3.40022
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and anti-icteric medicinal
Admet Bbb Level
2
Isomeric Smiles
CC(=O)C1=NC=CC2=C1NC3=CC=CC=C23
Molecular Savol
339.162
Molecule Weight
210.25
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.89052
Admet Solubility
-4.091
Canonical Smiles
CC(=O)C1=NC=CC2=C1NC3=CC=CC=C23
Herb Alias Names
50892-83-61-(9H-pyrido[3,4-b]indol-1-yl)ethanone1-Acetyl-|A-carbolineCHEBI:695981-(9H-Pyrido[3,4-b]indol-1-yl)ethan-1-oneCHEMBL16829311-Acetyl-carbolineethanone, 1-(9H-pyrido[3,4-b]indol-1-yl)-1-Acetyl-b-carboline
Minimized Energy
22.61
Molecular Weight
210.080
Molecular Volume
158.12
Molecular Weight
210.23
Num Macro Chains
0
Molecular Formula
C13H10N2O
Molecular Formula
C13H10N2O
Molecular Formula
C13H10N2O
Num Rotatable Bonds
1
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
16
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
79.037
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.697
Admet Ext Hepatotoxic
1.40872
Admet Unknown Alog P98
0
Molecular Surface Area
210.79
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
45.75
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.207
Admet Ext Ppb Applicability#Md
11.1927
Fda Maximum Daily Dose (Fdamdd)
0.791
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.3395
Admet Ext Ppb Applicability#Mdpvalue
0.38809
Molecular Fractional Polar Surface Area
0.217
Admet Ext Hepatotoxic Applicability#Md
9.90314
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.069584
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.110386
Quantitative Estimate Of Drug Likeness（Qed）
0.627