ITCMDBv1
IngredientID 28472

Salsoline a

C12H13NO3

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Herb: 7Ingredient: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28472
Core Entity Id
34832
Source Entity Count
1
Preferred Name
Salsoline a
Name En
Pubchem Id
21574476
Smiles Canonical
C1CC(=O)N2C1C3=CC(=C(C=C3CC2)O)O
Molecular Formula
C12H13NO3
Molecular Weight
219.2400
Inchikey
LJIDRFNRDLYHNC-SECBINFHSA-N
Inchi
InChI=1S/C12H13NO3/c14-10-5-7-3-4-13-9(1-2-12(13)16)8(7)6-11(10)15/h5-6,9,14-15H,1-4H2
Isomeric Smiles
C1CC(=O)N2C1C3=CC(=C(C=C3CC2)O)O
Cas Id
Ob Score
Mol Logp
1.3174
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
0.6470
Polar Surface Area
60.7700
Molecular Volume
171.8400
Alogp
1.0370

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Oleracein E
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oleracein E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Oleracein E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Oleracein e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oleracein e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Salso-line a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Salso-line a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
salso-line A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
猪毛菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
马齿苋
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA CHI XIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
ZHU MAO CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Russianthistle
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Purslane
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
( inverted exclamation markA)-Trolline
Role
alias
Source
HERB_v2
Preferred
No
Name
( inverted exclamation markA)-Trolline
Role
alias
Source
itcmdb_public
Preferred
No
Name
()-Trolline
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+/-)-Trolline
Role
alias
Source
HERB_v2
Preferred
No
Name
1021950-79-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
1021950-79-7
Role
alias
Source
HERB_v2
Preferred
No
Name
8,9-DIHYDROXY-1,5,6,10B-TETRAHYDROPYRROLO[2,1-A]ISOQUINOLIN-3(2H)-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
8,9-DIHYDROXY-1,5,6,10B-TETRAHYDROPYRROLO[2,1-A]ISOQUINOLIN-3(2H)-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,9-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8,9-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2160181
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2160181
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2392474
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2392474
Role
alias
Source
HERB_v2
Preferred
No
Name
LJIDRFNRDLYHNC-UHFFFAOYSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
LJIDRFNRDLYHNC-UHFFFAOYSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
oleracein E
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Oleracein ESalso-line a猪毛菜马齿苋MA CHI XIANZHU MAO CAICommon RussianthistlePurslane( inverted exclamation markA)-Trolline()-Trolline(+/-)-Trolline1021950-79-78,9-DIHYDROXY-1,5,6,10B-TETRAHYDROPYRROLO[2,1-A]ISOQUINOLIN-3(2H)-ONE8,9-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-oneCHEMBL2160181CHEMBL2392474LJIDRFNRDLYHNC-UHFFFAOYSA-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN038050HBIN042879HBIN042880
Npass
NPC125852NPC53208
Tcmid
1606819182354623627239257
Sym Map
SMIT16992
Pub Chem
2157447654597686
Tcmbank
TCMBANKIN019096TCMBANKIN029089TCMBANKIN049887TCMBANKIN058577
Etcm Ingredient
Oleracein E
Itcmdb Generated
ITX-INGREDIENT-12D3A3DE7C76ITX-INGREDIENT-8FA472740468ITX-INGREDIENT-B9BE16772E56

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.25
Jx
2.03533
Jy
2.11156
Bic
0.72879
Cic
0.75
Phi
2.0229
Sic
0.8125
Log D
0.81
Sc 0
16
Sc 1
18
Sc 2
27
Type
Other ingredients
Alog P
1.037
Chi 0
11.2841
Chi 1
7.6647
Chi 2
7.30959
In Ch I
InChI=1S/C12H13NO3/c14-10-5-7-3-4-13-9(1-2-12(13)16)8(7)6-11(10)15/h5-6,9,14-15H,1-4H2InChI=1S/C12H13NO3/c14-10-5-7-3-4-13-9(1-2-12(13)16)8(7)6-11(10)15/h5-6,9,14-15H,1-4H2/t9-/m1/s1
Mol Wt
219.24
Pmi X
54.8429
Energy
34.62
Sc 3 C
7
Sc 3 P
38
Smiles
C1CC(=O)N2C1C3=CC(=C(C=C3CC2)O)O
Zagreb
90
37 Flag
37
Chi 3 C
1.28202
Chi 3 P
6.5523
Chi V 0
8.81036
Chi V 1
5.5081
Chi V 2
4.43134
C Count
12
Kappa 1
11.1111
Kappa 2
4.03292
Kappa 3
1.76454
Mol Log P
1.3174
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
58.134
Chi 3 Ch
0
Dipole X
4.19007
Dipole Y
-2.86451
Dipole Z
0.00398
Iac Mean
1.55176
In Ch Ikey
LJIDRFNRDLYHNC-SECBINFHSA-NLJIDRFNRDLYHNC-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
猪毛菜马齿苋
Admet Bbb
-0.819
Chi V 3 C
0.56161
Chi V 3 P
3.54564
Es Sum D O
11.584
Es Sum T N
0
E Adj Equ
210.607
E Adj Mag
310.764
Hba Count
1
Hbd Count
2
Iac Total
45.0013
Jurs Rasa
0.5897
Jurs Rncg
0.25029
Jurs Rncs
11.9073
Jurs Rpcg
0.41739
Jurs Rpcs
3.62924
Jurs Rpsa
0.41029
Jurs Sasa
366.973
Jurs Tasa
216.407
Jurs Tpsa
150.565
Num Atoms
16
Num Bonds
18
Num Rings
3
Shadow Xy
59.313
Shadow Xz
37.8473
Shadow Yz
24.0611
Shadow Nu
2.53073
Tcm Name2
MA CHI XIANZHU MAO CAI
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/2007_3d_all/16078.mol2/TCM_database/2007_3d_all/19197.mol2
Reference
48465325
Chi V 3 Ch
0
Dipole Mag
5.07563
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
18.944
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.80905
Kappa 2 Am
3.29965
Kappa 3 Am
1.3774
Num Hdonors
2
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
1
Es Count T N
0
Es Sum Aa Ch
3.213
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.87
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.197
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.873
Jurs Dpsa 1
-157.328
Jurs Dpsa 3
55.0866
Jurs Fnsa 1
0.71435
Jurs Fnsa 2
-1.02231
Jurs Fnsa 3
-0.13515
Jurs Fpsa 1
0.28564
Jurs Fpsa 2
0.14702
Jurs Fpsa 3
0.01496
Jurs Pnsa 1
262.15
Jurs Pnsa 2
-375.156
Jurs Pnsa 3
-49.5943
Jurs Ppsa 1
104.822
Jurs Ppsa 3
5.49227
Jurs Wnsa 1
96.2021
Jurs Wnsa 2
-137.672
Jurs Wnsa 3
-18.1998
Jurs Wpsa 1
38.4669
Jurs Wpsa 3
2.01551
Num Pi Bonds
0
Tcm Name En
Common RussianthistlePurslane
Admet Psa 2 D
62.284
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.882
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.099
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
1.038
Admet Ext Ppb
-8.11716
Drug Likeness
0.647
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
3
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
15
Organic Count
16
Rad Of Gyration
2.47346
Shadow Xyfrac
0.70574
Shadow Xzfrac
0.70268
Shadow Yzfrac
0.72453
Strain Energy
16.68
Es Count Ss Ch2
4
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
219.09
Molecular Sasa
379.53
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6751
Shadow Ylength
7.19848
Shadow Zlength
4.61332
Admet Bbb Level
3
Isomeric Smiles
C1CC(=O)N2C1C3=CC(=C(C=C3CC2)O)OC1CC(=O)N2[C@H]1C3=CC(=C(C=C3CC2)O)O
Molecular Savol
333.901
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-12.8787
Admet Solubility
-1.65
Canonical Smiles
C1CC(=O)N2C1C3=CC(=C(C=C3CC2)O)O
Herb Alias Names
1021950-79-78,9-DIHYDROXY-1,5,6,10B-TETRAHYDROPYRROLO[2,1-A]ISOQUINOLIN-3(2H)-ONE(+/-)-Trolline8,9-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one( inverted exclamation markA)-TrollineTrolline()-TrollineCHEMBL2160181LJIDRFNRDLYHNC-UHFFFAOYSA-
Minimized Energy
17.94
Molecular Weight
219.090
Molecular Volume
171.84
Molecular Weight
219.237
Num Macro Chains
0
Molecular Formula
C12H13NO3
Molecular Formula
C12H13NO3
Molecular Formula
C12H13NO3
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
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
0
Molecular Polar Sasa
109.619
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.953
Admet Ext Hepatotoxic
-2.49166
Admet Unknown Alog P98
0
Molecular Surface Area
208.11
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
60.77
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.288
Admet Ext Ppb Applicability#Md
11.2105
Fda Maximum Daily Dose (Fdamdd)
0.947
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.5043
Admet Ext Ppb Applicability#Mdpvalue
0.379267
Molecular Fractional Polar Surface Area
0.292
Admet Ext Hepatotoxic Applicability#Md
9.78969
Admet Ext Cyp2 D6 Applicability#Mdpvalue
9e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.138378
Quantitative Estimate Of Drug Likeness（Qed）
0.647