ITCMDBv1
IngredientID 7210

(5r)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one

C20H24O4

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Herb: 1Ingredient: 1Target: 4Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7210
Core Entity Id
11196
Source Entity Count
1
Preferred Name
(5r)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one
Name En
Pubchem Id
155165
Smiles Canonical
COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC=CC=C2)O)O
Molecular Formula
C20H24O4
Molecular Weight
328.4080
Inchikey
JHJPDDBIHSFERA-GOSISDBHSA-N
Inchi
InChI=1S/C20H24O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,18,22-23H,7-8,10-11,14H2,1H3/t18-/m1/s1
Isomeric Smiles
COC1=C(C=CC(=C1)CC[C@H](CC(=O)CCC2=CC=CC=C2)O)O
Cas Id
68622-73-1
Ob Score
8.7719
Mol Logp
3.2863
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
9
Drug Likeness
0.7410
Polar Surface Area
66.7600
Molecular Volume
282.2800
Alogp
3.7580

Names

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

Name
(5R)-5-Hydroxy-7-(4-Hydroxy-3-Methoxyphenyl)-1-Phenylheptan-3-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(5R)-5-Hydroxy-7-(4-Hydroxy-3-Methoxyphenyl)-1-Phenylheptan-3-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(5R)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(5R)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5r)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(5r)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(5R)-5-hydroxy-7-(4''-hydroxy-3''-methoxyphenyl)-1-phenyl-3-heptanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R)-5-hydroxy-7-(4''-hydroxy-3''-methoxyphenyl)-1-phenyl-3-heptanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(5R)-5-hydroxy-7-(4-hydroxy-3-methoxy-phenyl)-1-phenyl-heptan-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Heptanone, 5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-, (5R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Heptanone, 5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-, (5R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Heptanone, 5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
68622-73-1
Role
alias
Source
HERB_v2
Preferred
No
Name
68622-73-1
Role
alias
Source
TCMBank
Preferred
No
Name
68622-73-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Antiviral agent 41
Role
alias
Source
HERB_v2
Preferred
No
Name
Antiviral agent 41
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50304069
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50304069
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66027
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66027
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL595314
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL595314
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70988306
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70988306
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(5R)-5-hydroxy-7-(4''-hydroxy-3''-methoxyphenyl)-1-phenyl-3-heptanone(5R)-5-hydroxy-7-(4-hydroxy-3-methoxy-phenyl)-1-phenyl-heptan-3-one(R)-5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one3-Heptanone, 5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-, (5R)-3-Heptanone, 5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-, (R)-68622-73-1Antiviral agent 41BDBM50304069CHEBI:66027CHEMBL595314DTXSID70988306

Cross References

Trusted external identifiers retained for this final record.

Cas
68622-73-1
Herb
HBIN011900
Npass
NPC275724
Tcmsp
MOL002550
Sym Map
SMIT04769
Pub Chem
155165
Tcmbank
TCMBANKIN042125
Etcm Ingredient
(5R)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one
Itcmdb Generated
ITX-INGREDIENT-7DA24E5C51B3

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.77205
Jx
1.69986
Jy
1.75402
Bic
0.75441
Cic
0.8129
Phi
7.12272
Sic
0.8227
Log D
3.758
Sc 0
24
Sc 1
25
Sc 2
32
Type
Other ingredients
Alog P
3.758
Chi 0
17.3636
Chi 1
11.5797
Chi 2
9.92947
In Ch I
InChI=1S/C20H24O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,18,22-23H,7-8,10-11,14H2,1H3/t18-/m1/s1
Mol Wt
328.408
Pmi X
103.471
Cas Id
68622-73-1
Energy
26.57
Sc 3 C
6
Sc 3 P
37
Smiles
COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC=CC=C2)O)O
Zagreb
114
37 Flag
37
Chi 3 C
1.38796
Chi 3 P
7.66036
Chi V 0
13.9426
Chi V 1
8.17773
Chi V 2
5.92709
C Count
20
Kappa 1
20.3136
Kappa 2
10.8711
Kappa 3
7.42439
Mol Log P
3.286300000000002
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
93.714
Chi 3 Ch
0
Dipole X
-1.51988
Dipole Y
3.68468
Dipole Z
-0.74034
Iac Mean
1.32501
In Ch Ikey
JHJPDDBIHSFERA-GOSISDBHSA-N
Is Chiral
0
Ob Score
8.7719478.771947028.772
Suppress
0
Admet Bbb
-0.066
Chi V 3 C
0.59033
Chi V 3 P
4.009
Es Sum D O
11.97
Es Sum T N
0
E Adj Equ
297.848
E Adj Mag
384
Hba Count
2
Hbd Count
2
Iac Total
63.6005
Jurs Rasa
0.77291
Jurs Rncg
0.1989
Jurs Rncs
6.73466
Jurs Rpcg
0.27756
Jurs Rpcs
1.81003
Jurs Rpsa
0.22708
Jurs Sasa
571.854
Jurs Tasa
441.993
Jurs Tpsa
129.861
Num Atoms
24
Num Bonds
25
Num Rings
2
Shadow Xy
98.5207
Shadow Xz
61.4558
Shadow Yz
26.3249
Shadow Nu
4.52063
V Adj Equ
245.213
V Adj Mag
282.193
Mol2 Path
/TCM_database/17.温里药(11-13)/高良姜/structure/(5R)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one.mol2
Chi V 3 Ch
0
Dipole Mag
4.054
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
19.623
Es Sum Ss O
5.064
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.3304
Kappa 2 Am
9.32577
Kappa 3 Am
6.19815
Num Hdonors
2
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
14.991
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.607
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.078
Es Sum S Ch3
1.499
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-293.133
Jurs Dpsa 3
66.8876
Jurs Fnsa 1
0.7563
Jurs Fnsa 2
-1.49292
Jurs Fnsa 3
-0.10541
Jurs Fpsa 1
0.24369
Jurs Fpsa 2
0.11881
Jurs Fpsa 3
0.01156
Jurs Pnsa 1
432.493
Jurs Pnsa 2
-853.731
Jurs Pnsa 3
-60.2755
Jurs Ppsa 1
139.361
Jurs Ppsa 3
6.61206
Jurs Wnsa 1
247.323
Jurs Wnsa 2
-488.21
Jurs Wnsa 3
-34.4688
Jurs Wpsa 1
79.6939
Jurs Wpsa 3
3.78113
Num Pi Bonds
0
Admet Psa 2 D
67.861
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.478
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.646
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
3.758
Admet Ext Ppb
1.75603
Drug Likeness
0.741
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
1
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
24
Num Ring Bonds
12
Organic Count
24
Rad Of Gyration
4.77222
Shadow Xyfrac
0.5942
Shadow Xzfrac
0.72356
Shadow Yzfrac
0.71775
Strain Energy
30.27
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
328.167
Molecular Sasa
571.371
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.5949
Shadow Ylength
8.46144
Shadow Zlength
4.33454
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=CC(=C1)CC[C@H](CC(=O)CCC2=CC=CC=C2)O)O
Molecular Savol
498.845
Molecule Weight
328.44
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.31116
Admet Solubility
-3.216
Canonical Smiles
COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC=CC=C2)O)O
Herb Alias Names
68622-73-1Antiviral agent 41CHEMBL595314CHEBI:66027(5R)-5-hydroxy-7-(4''-hydroxy-3''-methoxyphenyl)-1-phenyl-3-heptanone3-Heptanone, 5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-, (5R)-(R)-5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-oneDTXSID70988306BDBM50304069
Minimized Energy
-3.7
Molecular Weight
328.170
Molecular Volume
282.28
Molecular Weight
328.4
Num Macro Chains
0
Molecular Formula
C20H24O4
Molecular Formula
C20H24O4
Molecular Formula
C20H24O4
Num Rotatable Bonds
9
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
9
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.871
Admet Ext Hepatotoxic
-9.36413
Admet Unknown Alog P98
0
Molecular Surface Area
352.56
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.21
Admet Ext Ppb Applicability#Md
11.029
Fda Maximum Daily Dose (Fdamdd)
0.801
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.8992
Admet Ext Ppb Applicability#Mdpvalue
0.471631
Molecular Fractional Polar Surface Area
0.189
Admet Ext Hepatotoxic Applicability#Md
12.6587
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
9e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.741