ITCMDBv1
IngredientID 27757

N-methyl tyramine-o-alpha-l-rhamnopyranoside

C15H23NO5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27757
Core Entity Id
34034
Source Entity Count
1
Preferred Name
N-methyl tyramine-o-alpha-l-rhamnopyranoside
Name En
Pubchem Id
183334
Smiles Canonical
CC1C(C(C(C(O1)OC2=CC=C(C=C2)CCNC)O)O)O
Molecular Formula
C15H23NO5
Molecular Weight
297.3510
Inchikey
GSFPZJQNMMHOQO-NBUQLFNLSA-N
Inchi
InChI=1S/C15H23NO5/c1-9-12(17)13(18)14(19)15(20-9)21-11-5-3-10(4-6-11)7-8-16-2/h3-6,9,12-19H,7-8H2,1-2H3/t9-,12-,13+,14+,15-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CCNC)O)O)O
Cas Id
Ob Score
Mol Logp
-0.3452
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
5
Drug Likeness
0.5940
Polar Surface Area
91.1800
Molecular Volume
247.6400
Alogp
0.4050

Names

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

Name
N-Methyl Tyramine-O-Alpha-L-Rhamnopyranoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
N-Methyl Tyramine-O-Alpha-L-Rhamnopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-Methyl tyramine-O-alpha-L-rhamnopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-methyl tyramine-o-alpha-l-rhamnopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-methyl tyramine-o-alpha-l-rhamnopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
n-methyl tyramine-o-alpha-l-rhamnopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,4R,5R,6S)-2-methyl-6-[4-[2-(methylamino)ethyl]phenoxy]oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4R,5R,6S)-2-methyl-6-[4-[2-(methylamino)ethyl]phenoxy]oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
111537-50-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
111537-50-9
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[2-(Methylamino)ethyl]phenyl 6-deoxyhexopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[2-(Methylamino)ethyl]phenyl 6-deoxyhexopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229182
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229182
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40912214
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40912214
Role
alias
Source
HERB_v2
Preferred
No
Name
N-methyltyramine-O-α-L-rhamnopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL19715997
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL19715997
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-L-Mannopyranoside, 4-(2-(methylamino)ethyl)phenyl 6-deoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-L-Mannopyranoside, 4-(2-(methylamino)ethyl)phenyl 6-deoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4R,5R,6S)-2-Methyl-6-[4-(2-Methylaminoethyl)Phenoxy]Tetrahydropyran-3,4,5-Triol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R,4R,5R,6S)-2-methyl-6-[4-(2-methylaminoethyl)phenoxy]tetrahydropyran-3,4,5-triol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r,3r,4r,5r,6s)-2-methyl-6-[4-(2-methylaminoethyl)phenoxy]tetrahydropyran-3,4,5-triol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R,3R,4R,5R,6S)-2-methyl-6-[4-(2-methylaminoethyl)phenoxy]oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,3R,4R,5R,6S)-2-methyl-6-[4-[2-(methylamino)ethyl]phenoxy]oxane-3,4,5-triol111537-50-94-[2-(Methylamino)ethyl]phenyl 6-deoxyhexopyranosideCHEBI:229182DTXSID40912214N-methyltyramine-O-α-L-rhamnopyranosideSCHEMBL19715997alpha-L-Mannopyranoside, 4-(2-(methylamino)ethyl)phenyl 6-deoxy-(2R,3R,4R,5R,6S)-2-Methyl-6-[4-(2-Methylaminoethyl)Phenoxy]Tetrahydropyran-3,4,5-Triol(2R,3R,4R,5R,6S)-2-methyl-6-[4-(2-methylaminoethyl)phenoxy]oxane-3,4,5-triol

Cross References

Trusted external identifiers retained for this final record.

Cas
111537-50-9
Herb
HBIN037128HBIN006415
Npass
NPC23070
Tcmid
147893169338702
Tcmsp
MOL007560
Sym Map
SMIT19383SMIT08970
Pub Chem
18333420407216
Tcmbank
TCMBANKIN047879TCMBANKIN028353
Etcm Ingredient
N-Methyl tyramine-O-alpha-L-rhamnopyranoside
Itcmdb Generated
ITX-INGREDIENT-0B2807FF9C70

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.30875
Jx
1.88358
Jy
1.99952
Bic
0.7125
Cic
1.08356
Phi
5.689
Sic
0.7533
Log D
-0.756
Sc 0
21
Sc 1
22
Sc 2
30
Type
Other ingredients
Alog P
0.405
Chi 0
15.4054
Chi 1
10.0241
Chi 2
8.81509
In Ch I
InChI=1S/C15H23NO5/c1-9-12(17)13(18)14(19)15(20-9)21-11-5-3-10(4-6-11)7-8-16-2/h3-6,9,12-19H,7-8H2,1-2H3/t9-,12-,13+,14+,15-/m0/s1
Mol Wt
297.351
Pmi X
75.8338
Energy
14.66
Sc 3 C
7
Sc 3 P
38
Smiles
CC1C(C(C(C(O1)OC2=CC=C(C=C2)CCNC)O)O)O
Zagreb
104
Chi 3 C
1.38796
Chi 3 P
7.54269
Chi V 0
12.2685
Chi V 1
7.12498
Chi V 2
5.29672
Kappa 1
17.3554
Kappa 2
8.02222
Kappa 3
4.48753
Mol Log P
-0.3451999999999997
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
76.641
Chi 3 Ch
0
Dipole X
5.74416
Dipole Y
3.62203
Dipole Z
0.30947
Iac Mean
1.49909
In Ch Ikey
GSFPZJQNMMHOQO-NBUQLFNLSA-N
Is Chiral
0
Suppress
0
Admet Bbb
-1.502
Chi V 3 C
0.63572
Chi V 3 P
3.64765
Es Sum D O
0
Es Sum T N
0
E Adj Equ
261.678
E Adj Mag
354.413
Hba Count
2
Hbd Count
4
Iac Total
65.9601
Jurs Rasa
0.64887
Jurs Rncg
0.15967
Jurs Rncs
6.56978
Jurs Rpcg
0.26941
Jurs Rpcs
0.97604
Jurs Rpsa
0.35112
Jurs Sasa
490.216
Jurs Tasa
318.09
Jurs Tpsa
172.126
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
80.4694
Shadow Xz
57.9841
Shadow Yz
27.9058
Shadow Nu
3.33371
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/5894.mol2
Reference
1411
Chi V 3 Ch
0
Dipole Mag
6.79782
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
29.251
Es Sum Ss O
10.945
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.3522
Kappa 2 Am
7.30598
Kappa 3 Am
4.00163
Num Hdonors
4
Num Chains
6
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
7.471
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.716
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
3.524
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.08
Es Sum Sss N
0
Jurs Dpsa 1
-384.428
Jurs Dpsa 3
77.1823
Jurs Fnsa 1
0.8921
Jurs Fnsa 2
-2.16543
Jurs Fnsa 3
-0.14556
Jurs Fpsa 1
0.10789
Jurs Fpsa 2
0.07687
Jurs Fpsa 3
0.01189
Jurs Pnsa 1
437.322
Jurs Pnsa 2
-1061.53
Jurs Pnsa 3
-71.3514
Jurs Ppsa 1
52.8942
Jurs Ppsa 3
5.83091
Jurs Wnsa 1
214.382
Jurs Wnsa 2
-520.377
Jurs Wnsa 3
-34.9776
Jurs Wpsa 1
25.9296
Jurs Wpsa 3
2.8584
Num Pi Bonds
0
Admet Psa 2 D
93.116
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
3
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.813
Es Sum Ss Nh2
0
Es Sum Sss Ch
-5.304
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
0.405
Admet Ext Ppb
-9.43589
Drug Likeness
0.594
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
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
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
23
Num Ring Bonds
12
Organic Count
21
Rad Of Gyration
3.27064
Shadow Xyfrac
0.6113
Shadow Xzfrac
0.69139
Shadow Yzfrac
0.70673
Strain Energy
17.68
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
297.158
Molecular Sasa
497.856
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.7208
Shadow Ylength
7.8725
Shadow Zlength
5.01565
Admet Bbb Level
3
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CCNC)O)O)O
Molecular Savol
430.688
Molecule Weight
297.39
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.13666
Admet Solubility
-1.134
Canonical Smiles
CC1C(C(C(C(O1)OC2=CC=C(C=C2)CCNC)O)O)O
Herb Alias Names
111537-50-9alpha-L-Mannopyranoside, 4-(2-(methylamino)ethyl)phenyl 6-deoxy-SCHEMBL19715997DTXSID40912214CHEBI:229182(2S,3R,4R,5R,6S)-2-methyl-6-[4-[2-(methylamino)ethyl]phenoxy]oxane-3,4,5-triol4-[2-(Methylamino)ethyl]phenyl 6-deoxyhexopyranoside
Minimized Energy
-3.02
Molecular Weight
297.160
Molecular Volume
247.64
Molecular Weight
297.347
Num Macro Chains
0
Molecular Formula
C15H23NO5
Molecular Formula
C15H23NO5
Molecular Formula
C15H23NO5
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
150.305
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.608
Admet Ext Hepatotoxic
-0.770594
Admet Unknown Alog P98
0
Molecular Surface Area
311.2
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
91.18
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.301
Admet Ext Ppb Applicability#Md
13.4675
Fda Maximum Daily Dose (Fdamdd)
0.194
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.2764
Admet Ext Ppb Applicability#Mdpvalue
0.001001
Molecular Fractional Polar Surface Area
0.292
Admet Ext Hepatotoxic Applicability#Md
10.9069
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.008299
Quantitative Estimate Of Drug Likeness（Qed）
0.594