Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25469
- Core Entity Id
- 31503
- Source Entity Count
- 1
- Preferred Name
- Magnosprengerine
- Name En
- Pubchem Id
- 161861
- Smiles Canonical
- CN(C)CCC1=CC(=C(C=C1)O)OC
- Molecular Formula
- C11H17NO2
- Molecular Weight
- 195.2620
- Inchikey
- SQKKYSLRUHVTFX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H17NO2/c1-12(2)7-6-9-4-5-10(13)11(8-9)14-3/h4-5,8,13H,6-7H2,1-3H3
- Isomeric Smiles
- CN(C)CCC1=CC(=C(C=C1)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.5049
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7900
- Polar Surface Area
- 32.7000
- Molecular Volume
- 176.9800
- Alogp
- 1.9660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Magnosprengerine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Magnosprengerine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Magnosprengerine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Magnosprengerine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
magnosprengerine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
35266-63-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
35266-63-8
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(2-(Dimethylamino)ethyl)-2-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[2-(DIMETHYLAMINO)ETHYL]-2-METHOXYPHENOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60188757
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60188757
Role
alias
Source
HERB_v2
Preferred
No
Name
N,N-dimethyl-3-methoxytyramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N,N-dimethyl-3-methoxytyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
N,N-dimethyl-4-hydroxy-3-methoxyphenethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N,N-dimethyl-4-hydroxy-3-methoxyphenethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 4-(2-(dimethylamino)ethyl)-2-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 4-(2-(dimethylamino)ethyl)-2-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
QQ6H4OY7CC
Role
alias
Source
HERB_v2
Preferred
No
Name
QQ6H4OY7CC
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-QQ6H4OY7CC
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-QQ6H4OY7CC
Role
alias
Source
itcmdb_public
Preferred
No
Name
厚朴;武当木兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HOU PO;WU DANG MU LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Officinal Magnolia;Sprenger Magnolia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
35266-63-84-(2-(Dimethylamino)ethyl)-2-methoxyphenol4-[2-(DIMETHYLAMINO)ETHYL]-2-METHOXYPHENOLDTXSID60188757N,N-dimethyl-3-methoxytyramineN,N-dimethyl-4-hydroxy-3-methoxyphenethylaminePhenol, 4-(2-(dimethylamino)ethyl)-2-methoxy-QQ6H4OY7CCUNII-QQ6H4OY7CC厚朴;武当木兰HOU PO;WU DANG MU LANOfficinal Magnolia;Sprenger Magnolia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034256
Npass
NPC242965
Tcmid
13386
Sym Map
SMIT25287
Tcm Id
2827
Pub Chem
161861
Tcmbank
TCMBANKIN011643TCMBANKIN053501
Etcm Ingredient
Magnosprengerine
Itcmdb Generated
ITX-INGREDIENT-43ECE673D51AITX-INGREDIENT-DA58D4515175ITX-INGREDIENT-DC1CD9C94F3D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.52164
Jx
2.59921
Jy
2.71978
Bic
0.86157
Cic
0.28571
Phi
4.07015
Sic
0.92495
Log D
0.52
Sc 0
14
Sc 1
14
Sc 2
18
Type
Other ingredients
Alog P
1.966
Chi 0
10.552
Chi 1
6.63022
Chi 2
5.79588
In Ch I
InChI=1S/C11H17NO2/c1-12(2)7-6-9-4-5-10(13)11(8-9)14-3/h4-5,8,13H,6-7H2,1-3H3
Mol Wt
195.262
Pmi X
55.2297
Energy
13.53
Sc 3 C
4
Sc 3 P
20
Smiles
CN(C)CCC1=CC(=C(C=C1)O)OC
Zagreb
64
Chi 3 C
1.01474
Chi 3 P
4.14772
Chi V 0
8.94893
Chi V 1
4.63822
Chi V 2
3.55947
Kappa 1
12.0714
Kappa 2
5.77777
Kappa 3
3.96
Mol Log P
1.5049
Sc 3 Ch
0
Version
v2
Alog P Mr
57.512
Chi 3 Ch
0
Dipole X
-1.433
Dipole Y
1.89814
Dipole Z
-0.09969
Iac Mean
1.42062
In Ch Ikey
SQKKYSLRUHVTFX-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
厚朴;武当木兰
Admet Bbb
-0.07
Chi V 3 C
0.55755
Chi V 3 P
2.09182
Es Sum D O
0
Es Sum T N
0
E Adj Equ
134.857
E Adj Mag
186.117
Hba Count
1
Hbd Count
1
Iac Total
44.0395
Jurs Rasa
0.80537
Jurs Rncg
0.29573
Jurs Rncs
14.1325
Jurs Rpcg
0.41862
Jurs Rpcs
3.23551
Jurs Rpsa
0.19462
Jurs Sasa
381.763
Jurs Tasa
307.463
Jurs Tpsa
74.3
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
59.3351
Shadow Xz
36.4097
Shadow Yz
25.7226
Shadow Nu
2.65337
Tcm Name2
HOU PO;WU DANG MU LAN
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/5127.mol2
Reference
625, 1521
Chi V 3 Ch
0
Dipole Mag
2.38041
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
9.376
Es Sum Ss O
5.028
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.1763
Kappa 2 Am
5.09846
Kappa 3 Am
3.41114
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
5.462
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.912
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
5.638
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.124
Jurs Dpsa 1
-196.754
Jurs Dpsa 3
35.206
Jurs Fnsa 1
0.75769
Jurs Fnsa 2
-0.91763
Jurs Fnsa 3
-0.08118
Jurs Fpsa 1
0.2423
Jurs Fpsa 2
0.06064
Jurs Fpsa 3
0.01104
Jurs Pnsa 1
289.258
Jurs Pnsa 2
-350.315
Jurs Pnsa 3
-30.9907
Jurs Ppsa 1
92.5045
Jurs Ppsa 3
4.21531
Jurs Wnsa 1
110.428
Jurs Wnsa 2
-133.737
Jurs Wnsa 3
-11.8311
Jurs Wpsa 1
35.3148
Jurs Wpsa 3
1.60925
Num Pi Bonds
0
Tcm Name En
Officinal Magnolia;Sprenger Magnolia
Admet Psa 2 D
33.098
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.955
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
1.966
Admet Ext Ppb
-3.36143
Drug Likeness
0.79
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
3
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
17
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
2.15996
Shadow Xyfrac
0.61016
Shadow Xzfrac
0.70154
Shadow Yzfrac
0.70186
Strain Energy
15.53
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
195.126
Molecular Sasa
399.118
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.7349
Shadow Ylength
8.2867
Shadow Zlength
4.42263
Admet Bbb Level
2
Isomeric Smiles
CN(C)CCC1=CC(=C(C=C1)O)OC
Molecular Savol
345.65
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.03324
Admet Solubility
-2.028
Canonical Smiles
CN(C)CCC1=CC(=C(C=C1)O)OC
Herb Alias Names
4-(2-(Dimethylamino)ethyl)-2-methoxyphenol35266-63-8UNII-QQ6H4OY7CCQQ6H4OY7CCN,N-dimethyl-3-methoxytyramine4-[2-(DIMETHYLAMINO)ETHYL]-2-METHOXYPHENOLN,N-dimethyl-4-hydroxy-3-methoxyphenethylamineDTXSID60188757Phenol, 4-(2-(dimethylamino)ethyl)-2-methoxy-
Minimized Energy
-2
Molecular Weight
195.130
Molecular Volume
176.98
Molecular Weight
195.26 g/mol
Num Macro Chains
0
Molecular Formula
C11H17NO2
Molecular Formula
C11H17NO2
Molecular Formula
C11H17NO2
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
53.3087
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.8
Admet Ext Hepatotoxic
-5.04209
Admet Unknown Alog P98
0
Molecular Surface Area
238.91
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
32.7
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.133
Admet Ext Ppb Applicability#Md
10.3946
Fda Maximum Daily Dose (Fdamdd)
0.395
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.1201
Admet Ext Ppb Applicability#Mdpvalue
0.779666
Molecular Fractional Polar Surface Area
0.136
Admet Ext Hepatotoxic Applicability#Md
9.0683
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.017664
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.422824
Quantitative Estimate Of Drug Likeness（Qed）
0.790