ITCMDBv1
IngredientID 7070

5-methoxy-7-(4-hydroxy-33methoxy phenyl)-1-phenyl-3-heptanone

C21H26O4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7070
Core Entity Id
11039
Source Entity Count
1
Preferred Name
5-methoxy-7-(4-hydroxy-33methoxy phenyl)-1-phenyl-3-heptanone
Name En
Pubchem Id
26088037
Smiles Canonical
COc1cc(CC[C@@H](CC(=O)CCc2ccccc2)OC)ccc1O
Molecular Formula
C21H26O4
Molecular Weight
342.4350
Inchikey
XYIISUAVSYEQLI-LJQANCHMSA-N
Inchi
InChI=1S/C21H26O4/c1-24-19(12-9-17-10-13-20(23)21(14-17)25-2)15-18(22)11-8-16-6-4-3-5-7-16/h3-7,10,13-14,19,23H,8-9,11-12,15H2,1-2H3/t19-/m1/s1
Isomeric Smiles
COC1=C(C=CC(=C1)CC[C@H](CC(=O)CCC2=CC=CC=C2)OC)O
Cas Id
Ob Score
Mol Logp
3.9404
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
10
Drug Likeness
0.7100
Polar Surface Area
55.7600
Molecular Volume
300.4600
Alogp
4.1670

Names

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

Name
"5-methoxy-7-(4""-hydroxy-3""3methoxy phenyl)-1-phenyl-3-heptanone"
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-methoxy-7-(4"-hydroxy-3"3methoxy phenyl)-1-phenyl-3-heptanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-methoxy-7-(4-hydroxy-33methoxy phenyl)-1-phenyl-3-heptanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-methoxy-7-(4-hydroxy-33methoxy phenyl)-1-phenyl-3-heptanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
高良姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAO LIANG JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lesser Galangal
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5R)-7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R)-7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(5R)-7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-1-phenylheptan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R)-7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-1-phenylheptan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1004319-60-1
Role
alias
Source
HERB_v2
Preferred
No
Name
1004319-60-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-(4''-hydroxy-3''-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(4''-hydroxy-3''-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66032
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66032
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801168548
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801168548
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134536
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134536
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

"5-methoxy-7-(4""-hydroxy-3""3methoxy phenyl)-1-phenyl-3-heptanone"5-methoxy-7-(4"-hydroxy-3"3methoxy phenyl)-1-phenyl-3-heptanone高良姜GAO LIANG JIANGLesser Galangal(5R)-7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone(5R)-7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-1-phenylheptan-3-one1004319-60-17-(4''-hydroxy-3''-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanoneCHEBI:66032DTXSID801168548Q27134536

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011739
Npass
NPC305699
Tcmid
1395531551
Pub Chem
26088037
Tcmbank
TCMBANKIN001496TCMBANKIN013828
Etcm Ingredient
"5-methoxy-7-(4""-hydroxy-3""3methoxy phenyl)-1-phenyl-3-heptanone"(5R)-7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-1-phenylheptan-3-one
Itcmdb Generated
ITX-INGREDIENT-77AE6C9E9114ITX-INGREDIENT-E99664627D98ITX-INGREDIENT-654034BD57C1ITX-INGREDIENT-B3F1DD347E14

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.78346
Jx
1.75193
Jy
1.81703
Bic
0.75003
Cic
0.86039
Phi
7.79463
Sic
0.81472
Log D
4.166
Sc 0
25
Sc 1
26
Sc 2
33
Alog P
4.167
Chi 0
18.0707
Chi 1
12.1177
Chi 2
10.0986
In Ch I
InChI=1S/C21H26O4/c1-24-19(12-9-17-10-13-20(23)21(14-17)25-2)15-18(22)11-8-16-6-4-3-5-7-16/h3-7,10,13-14,19,23H,8-9,11-12,15H2,1-2H3/t19-/m1/s1
Mol Wt
342.435
Pmi X
103.342
Energy
31.49
Sc 3 C
6
Sc 3 P
39
Smiles
c1([H])c([H])c([H])c([H])c(C([H])([H])C([H])([H])C(=O)C([H])([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])c2c([H])c([H])c(O[H])c(OC([H])([H])[H])c2[H])c1[H]
Zagreb
118
37 Flag
37
Chi 3 C
1.30341
Chi 3 P
8.08412
Chi V 0
14.9036
Chi V 1
8.56348
Chi V 2
6.13098
C Count
21
Kappa 1
21.3018
Kappa 2
11.6584
Kappa 3
7.63708
Mol Log P
3.940400000000003
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
98.466
Chi 3 Ch
0
Dipole X
-0.45834
Dipole Y
4.23917
Dipole Z
-0.4673
Iac Mean
1.31065
In Ch Ikey
XYIISUAVSYEQLI-LJQANCHMSA-N
Is Chiral
0
Tcm Name
高良姜
Admet Bbb
0.248
Chi V 3 C
0.57909
Chi V 3 P
4.32313
Es Sum D O
12.209
Es Sum T N
0
E Adj Equ
311.939
E Adj Mag
398.93
Hba Count
3
Hbd Count
1
Iac Total
66.8436
Jurs Rasa
0.82827
Jurs Rncg
0.19416
Jurs Rncs
2.24686
Jurs Rpcg
0.2569
Jurs Rpcs
1.61325
Jurs Rpsa
0.17172
Jurs Sasa
593.992
Jurs Tasa
491.989
Jurs Tpsa
102.003
Num Atoms
25
Num Bonds
26
Num Rings
2
Shadow Xy
103.907
Shadow Xz
63.1173
Shadow Yz
26.9337
Shadow Nu
4.51206
Tcm Name2
GAO LIANG JIANG
V Adj Equ
258.347
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/5413.mol2
Reference
435
Chi V 3 Ch
0
Dipole Mag
4.2894
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
9.636
Es Sum Ss O
10.595
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.3165
Kappa 2 Am
10.088
Kappa 3 Am
6.42217
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
15.345
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.824
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.221
Es Sum S Ch3
3.175
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-195.474
Jurs Dpsa 3
57.7011
Jurs Fnsa 1
0.66454
Jurs Fnsa 2
-1.30386
Jurs Fnsa 3
-0.08242
Jurs Fpsa 1
0.33545
Jurs Fpsa 2
0.17672
Jurs Fpsa 3
0.01473
Jurs Pnsa 1
394.733
Jurs Pnsa 2
-774.478
Jurs Pnsa 3
-48.9511
Jurs Ppsa 1
199.259
Jurs Ppsa 3
8.74998
Jurs Wnsa 1
234.468
Jurs Wnsa 2
-460.034
Jurs Wnsa 3
-29.0766
Jurs Wpsa 1
118.358
Jurs Wpsa 3
5.19741
Num Pi Bonds
0
Tcm Name En
Lesser Galangal
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
55.976
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.253
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.095
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
4.167
Admet Ext Ppb
1.81204
Drug Likeness
0.71
Es Count Aa Ch
8
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
2
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
4
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
12
Organic Count
25
Rad Of Gyration
5.50865
Shadow Xyfrac
0.60946
Shadow Xzfrac
0.74165
Shadow Yzfrac
0.7128
Strain Energy
31.09
Es Count Ss Ch2
5
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
342.183
Molecular Sasa
597.921
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.5957
Shadow Ylength
8.70033
Shadow Zlength
4.34297
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
COC1=C(C=CC(=C1)CC[C@H](CC(=O)CCC2=CC=CC=C2)OC)O
Molecular Savol
520.531
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.56495
Admet Solubility
-3.929
Canonical Smiles
COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC=CC=C2)OC)O
Herb Alias Names
7-(4''-hydroxy-3''-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone(5R)-7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-1-phenylheptan-3-oneCHEBI:66032DTXSID8011685481004319-60-1Q27134536(5R)-7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone
Minimized Energy
0.4
Molecular Weight
342.180
Molecular Volume
300.46
Molecular Weight
342.429
Num Macro Chains
0
Molecular Formula
C21H26O4
Molecular Formula
C21H26O4
Molecular Formula
C21H26O4
Num Rotatable Bonds
10
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
10
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.531
Admet Ext Hepatotoxic
-8.70217
Admet Unknown Alog P98
0
Molecular Surface Area
376.66
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
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.152
Admet Ext Ppb Applicability#Md
11.6004
Fda Maximum Daily Dose (Fdamdd)
0.905
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.0718
Admet Ext Ppb Applicability#Mdpvalue
0.20947
Molecular Fractional Polar Surface Area
0.148
Admet Ext Hepatotoxic Applicability#Md
13.3706
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.710