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Herb: 7Ingredient: 1Target: 16Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32387
- Core Entity Id
- 39189
- Source Entity Count
- 1
- Preferred Name
- Salsolinol
- Name En
- Pubchem Id
- 91588
- Smiles Canonical
- C[C@@H]1NCCc2cc(O)c(O)cc21
- Molecular Formula
- C10H13NO2
- Molecular Weight
- 179.2190
- Inchikey
- IBRKLUSXDYATLG-LURJTMIESA-N
- Inchi
- InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1
- Isomeric Smiles
- C[C@H]1C2=CC(=C(C=C2CCN1)O)O
- Cas Id
- Ob Score
- 36.8340
- Mol Logp
- 1.3045
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5260
- Polar Surface Area
- 52.4800
- Molecular Volume
- 147.8300
- Alogp
- 1.3350
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-Salsolinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-Salsilinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Salsilinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-salsilinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-salsilinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(−)-Salsolinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Salsolinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Salsolinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Salsolinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
可可
Role
TCM_name
Source
TCMBank
Preferred
No
Name
粉芭蕉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FEN BA JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
KE KE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cocoa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Plantain Banana
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Salsolinol
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Salsolinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1s)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1s)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-salsolinol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-salsolinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
27740-96-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
27740-96-1
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-methyl-, (1S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-methyl-, (1S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-methyl-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-methyl-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9ILS801M65
Role
alias
Source
HERB_v2
Preferred
No
Name
9ILS801M65
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Salsolinol(-)-Salsilinol(−)-Salsolinol可可粉芭蕉FEN BA JIAOKE KECocoaPlantain Banana(-)-Salsolinol(1s)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol(S)-salsolinol27740-96-16,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-methyl-, (1S)-6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-methyl-, (S)-9ILS801M65
Cross References
Trusted external identifiers retained for this final record.
Cas
27740-96-1
Hit
C0779
Herb
HBIN042876HBIN042881
Npass
NPC300469NPC33338
Tcmid
191832414325344
Tcmsp
MOL002430
Sym Map
SMIT04668SMIT18531
Tcm Id
1293
Pub Chem
91588
Tcmbank
TCMBANKIN044780TCMBANKIN057158
Etcm Ingredient
(+)-Salsolinol(-)-Salsilinolsalsolinol
Itcmdb Generated
ITX-INGREDIENT-1E6C3467F060ITX-INGREDIENT-22F4F1855FDCITX-INGREDIENT-7BD9DE4B7E24ITX-INGREDIENT-D43F5449B7D7ITX-INGREDIENT-F5E6B0C60ED7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.2389
Jx
2.46205
Jy
2.53795
Bic
0.79239
Cic
0.46153
Phi
2.07417
Sic
0.87527
Log D
0.155
Sc 0
13
Sc 1
14
Sc 2
20
Alog P
1.335
Chi 0
9.42228
Chi 1
6.18154
Chi 2
5.75809
In Ch I
InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1
Mol Wt
179.219
Pmi X
47.0762
Energy
15.43
Sc 3 C
5
Sc 3 P
26
Smiles
c1([H])c(C([H])([H])C([H])([H])N([H])[C@@]2([H])C([H])([H])[H])c2c([H])c(O[H])c1O[H]
Zagreb
68
Chi 3 C
1.00985
Chi 3 P
4.86067
Chi V 0
7.54069
Chi V 1
4.46372
Chi V 2
3.46554
Kappa 1
9.55102
Kappa 2
3.63
Kappa 3
1.77514
Mol Log P
1.304499999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
50.421
Chi 3 Ch
0
Dipole X
0.09903
Dipole Y
-0.78679
Dipole Z
0.29079
Iac Mean
1.49563
In Ch Ikey
IBRKLUSXDYATLG-LURJTMIESA-N
Is Chiral
0
Ob Score
36.83436.83409467
Suppress
1
Tcm Name
可可粉芭蕉
Admet Bbb
-0.603
Chi V 3 C
0.45883
Chi V 3 P
2.54776
Es Sum D O
0
Es Sum T N
0
E Adj Equ
143.083
E Adj Mag
212.877
Hba Count
0
Hbd Count
3
Iac Total
38.8864
Jurs Rasa
0.64595
Jurs Rncg
0.29814
Jurs Rncs
13.9282
Jurs Rpcg
0.43637
Jurs Rpcs
3.37268
Jurs Rpsa
0.35404
Jurs Sasa
327.541
Jurs Tasa
211.577
Jurs Tpsa
115.964
Num Atoms
13
Num Bonds
14
Num Rings
2
Shadow Xy
50.5509
Shadow Xz
29.218
Shadow Yz
23.2931
Shadow Nu
2.22399
Tcm Name2
FEN BA JIAOKE KE
V Adj Equ
109.466
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/7477.mol2/TCM_database/2007_3d_all/19198.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
0.84463
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
18.606
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.68737
Kappa 2 Am
3.10383
Kappa 3 Am
1.45901
Num Hdonors
3
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.295
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.157
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
2.05
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.292
Es Sum Sss N
0
Jurs Dpsa 1
-274.888
Jurs Dpsa 3
46.9161
Jurs Fnsa 1
0.91962
Jurs Fnsa 2
-1.10474
Jurs Fnsa 3
-0.13752
Jurs Fpsa 1
0.08037
Jurs Fpsa 2
0.0187
Jurs Fpsa 3
0.00572
Jurs Pnsa 1
301.214
Jurs Pnsa 2
-361.845
Jurs Pnsa 3
-45.0421
Jurs Ppsa 1
26.3264
Jurs Ppsa 3
1.87399
Jurs Wnsa 1
98.66
Jurs Wnsa 2
-118.519
Jurs Wnsa 3
-14.7531
Jurs Wpsa 1
8.62295
Jurs Wpsa 3
0.61381
Num Pi Bonds
0
Tcm Name En
CocoaPlantain Banana
Admet Psa 2 D
54.441
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
1.839
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.259
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
3
Admet Alog P98
1.335
Admet Ext Ppb
-8.39757
Drug Likeness
0.526
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
0
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
11
Organic Count
13
Rad Of Gyration
1.95256
Shadow Xyfrac
0.6983
Shadow Xzfrac
0.74177
Shadow Yzfrac
0.71561
Strain Energy
14.89
Es Count Ss Ch2
2
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
179.095
Molecular Sasa
353.858
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.35955
Shadow Ylength
7.73438
Shadow Zlength
4.20843
Admet Bbb Level
3
Isomeric Smiles
C[C@H]1C2=CC(=C(C=C2CCN1)O)O
Molecular Savol
309.239
Molecule Weight
179.24
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.84145
Admet Solubility
-1.546
Canonical Smiles
CC1C2=CC(=C(C=C2CCN1)O)O
Herb Alias Names
Salsolinol(S)-salsolinol(-)-Salsolinol27740-96-1S-(-)-Salsolinol(1s)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-methyl-, (1S)-9ILS801M656,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-methyl-, (S)-SALSOLINOL, (-)-
Minimized Energy
0.54
Molecular Weight
179.090
Molecular Volume
147.83
Molecular Weight
179.216
Num Macro Chains
0
Molecular Formula
C10H13NO2
Molecular Formula
C10H13NO2
Molecular Formula
C10H13NO2
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4668.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
102.742
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.532
Admet Ext Hepatotoxic
0.597899
Admet Unknown Alog P98
0
Molecular Surface Area
183.65
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
52.48
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.29
Admet Ext Ppb Applicability#Md
9.46436
Fda Maximum Daily Dose (Fdamdd)
0.9210.976
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.7084
Admet Ext Ppb Applicability#Mdpvalue
0.980081
Molecular Fractional Polar Surface Area
0.285
Admet Ext Hepatotoxic Applicability#Md
9.02226
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000055
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.445797
Quantitative Estimate Of Drug Likeness（Qed）
0.526