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Herb: 3Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12341
- Core Entity Id
- 16887
- Source Entity Count
- 1
- Preferred Name
- Beta-carboline-1-propionic acid
- Name En
- Pubchem Id
- 5375436
- Smiles Canonical
- O=C(O)CCc1nccc2c1[nH]c1ccccc12
- Molecular Formula
- C14H12N2O2
- Molecular Weight
- 240.2620
- Inchikey
- CNUHEVWYPKFJHH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H12N2O2/c17-13(18)6-5-12-14-10(7-8-15-12)9-3-1-2-4-11(9)16-14/h1-4,7-8,16H,5-6H2,(H,17,18)
- Isomeric Smiles
- C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)CCC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.7333
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7390
- Polar Surface Area
- 65.9700
- Molecular Volume
- 181.1000
- Alogp
- 2.3000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-Carboline-1-Propionic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-carboline-1-propionic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-carboline-1-propionic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
beta-Carboline-1-propionic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
beta-Carboline-1-propionic acid
Role
preferred
Source
TCMBank
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
-Carboline-1-propionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
-Carboline-1-propionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(9H-Pyrido(3,4-b)indol-1-yl)propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
89915-39-9
Role
alias
Source
HERB_v2
Preferred
No
Name
89915-39-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
A-Carboline-1-propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Beta-Carboline-1-propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Beta-Carboline-1-propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL512759
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL512759
Role
alias
Source
itcmdb_public
Preferred
No
Name
b-Carboline-1-propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
b-Carboline-1-propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
|A-Carboline-1-propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
β-carboline-1-propionicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苦树皮KU SHU PIIndian Quassiawood Bark-Carboline-1-propionic acid3-(9H-Pyrido(3,4-b)indol-1-yl)propanoic acid3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid89915-39-9A-Carboline-1-propanoic acidBeta-Carboline-1-propanoic acidCHEMBL512759b-Carboline-1-propanoic acid|A-Carboline-1-propanoic acidβ-carboline-1-propionicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018005
Npass
NPC62749
Tcmid
307353159
Sym Map
SMIT22594
Pub Chem
5375436
Tcmbank
TCMBANKIN045102
Etcm Ingredient
beta-Carboline-1-propionic acid
Itcmdb Generated
ITX-INGREDIENT-4B0DCDD2CA06ITX-INGREDIENT-C660B6373B90
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.41938
Jx
2.12915
Jy
2.19334
Bic
0.70752
Cic
0.75054
Phi
2.5695
Sic
0.82001
Log D
0.859
Sc 0
18
Sc 1
20
Sc 2
28
Type
Other ingredients
Alog P
2.3
Chi 0
12.5352
Chi 1
8.75402
Chi 2
7.93398
In Ch I
InChI=1S/C14H12N2O2/c17-13(18)6-5-12-14-10(7-8-15-12)9-3-1-2-4-11(9)16-14/h1-4,7-8,16H,5-6H2,(H,17,18)
Mol Wt
240.2619999999999
Pmi X
70.3651
Energy
54.1
Sc 3 C
6
Sc 3 P
38
Smiles
c1([H])c([H])c(c(c([H])c([H])nc2C([H])([H])C([H])([H])C(=O)O[H])c2n3[H])c3c([H])c1[H]
Zagreb
96
Chi 3 C
1.14982
Chi 3 P
6.47535
Chi V 0
9.68099
Chi V 1
5.816
Chi V 2
4.24452
Kappa 1
13.005
Kappa 2
5.55102
Kappa 3
2.65927
Mol Log P
2.7333
Sc 3 Ch
0
Version
v2
Alog P Mr
66.8
Chi 3 Ch
0
Dipole X
-3.43217
Dipole Y
-1.62879
Dipole Z
0.00075
Iac Mean
1.5628
In Ch Ikey
CNUHEVWYPKFJHH-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
苦树皮
Admet Bbb
-0.463
Chi V 3 C
0.42261
Chi V 3 P
3.08206
Es Sum D O
10.642
Es Sum T N
0
E Adj Equ
233.696
E Adj Mag
325.212
Hba Count
2
Hbd Count
1
Iac Total
46.8842
Jurs Rasa
0.6626
Jurs Rncg
0.2427
Jurs Rncs
13.0545
Jurs Rpcg
0.5524
Jurs Rpcs
5.60364
Jurs Rpsa
0.33739
Jurs Sasa
413.717
Jurs Tasa
274.132
Jurs Tpsa
139.584
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
69.493
Shadow Xz
39.3876
Shadow Yz
22.3552
Shadow Nu
4.11065
Tcm Name2
KU SHU PI
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/1178.mol2
Reference
12
Chi V 3 Ch
0
Dipole Mag
3.79904
Es Sum Aa N
4.279
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.748
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.923
Kappa 2 Am
4.23428
Kappa 3 Am
1.90196
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
1
Es Count T N
0
Es Sum Aa Ch
11.72
Es Sum Aa Nh
3.314
Es Sum Aaa C
4.24
Es Sum Aas C
0.811
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.801
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-170.258
Jurs Dpsa 3
51.5794
Jurs Fnsa 1
0.70576
Jurs Fnsa 2
-0.9647
Jurs Fnsa 3
-0.11125
Jurs Fpsa 1
0.29423
Jurs Fpsa 2
0.13772
Jurs Fpsa 3
0.01342
Jurs Pnsa 1
291.987
Jurs Pnsa 2
-399.11
Jurs Pnsa 3
-46.0248
Jurs Ppsa 1
121.729
Jurs Ppsa 3
5.55453
Jurs Wnsa 1
120.8
Jurs Wnsa 2
-165.118
Jurs Wnsa 3
-19.0412
Jurs Wpsa 1
50.3614
Jurs Wpsa 3
2.298
Num Pi Bonds
0
Tcm Name En
Indian Quassiawood Bark
Admet Psa 2 D
64.432
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.542
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
2
Admet Alog P98
2.3
Admet Ext Ppb
0.535647
Drug Likeness
0.739
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
0
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
12
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
3.22491
Shadow Xyfrac
0.60662
Shadow Xzfrac
0.82857
Shadow Yzfrac
0.80216
Strain Energy
31.66
Es Count Ss Ch2
2
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
240.09
Molecular Sasa
420.699
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.9788
Shadow Ylength
8.19509
Shadow Zlength
3.40062
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)CCC(=O)O
Molecular Savol
373.405
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.60431
Admet Solubility
-3.592
Canonical Smiles
C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)CCC(=O)O
Herb Alias Names
89915-39-93-(9H-pyrido[3,4-b]indol-1-yl)propanoic acidBeta-Carboline-1-propanoic acidb-Carboline-1-propanoic acid3-(9H-Pyrido(3,4-b)indol-1-yl)propanoic acid3-{9H-pyrido[3,4-b]indol-1-yl}propanoic acid|A-Carboline-1-propanoic acid-Carboline-1-propionic acidCHEMBL512759
Minimized Energy
22.44
Molecular Weight
240.090
Molecular Volume
181.1
Molecular Weight
240.257
Num Macro Chains
0
Molecular Formula
C14H12N2O2
Molecular Formula
C14H12N2O2
Molecular Formula
C14H12N2O2
Num Rotatable Bonds
3
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
114.539
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.879
Admet Ext Hepatotoxic
-0.219096
Admet Unknown Alog P98
0
Molecular Surface Area
235.96
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
65.97
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.272
Admet Ext Ppb Applicability#Md
10.2332
Fda Maximum Daily Dose (Fdamdd)
0.801
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.546
Admet Ext Ppb Applicability#Mdpvalue
0.838789
Molecular Fractional Polar Surface Area
0.279
Admet Ext Hepatotoxic Applicability#Md
11.6923
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00764
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000547
Quantitative Estimate Of Drug Likeness（Qed）
0.739