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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6995
- Core Entity Id
- 10956
- Source Entity Count
- 1
- Preferred Name
- 5-hydroxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone
- Name En
- Pubchem Id
- 10040339
- Smiles Canonical
- O=C(CCc1ccccc1)C[C@H](O)CCc1ccc(O)cc1
- Molecular Formula
- C19H22O3
- Molecular Weight
- 298.3820
- Inchikey
- UNMNJFPAJOHXMT-IBGZPJMESA-N
- Inchi
- InChI=1S/C19H22O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-7,10-11,19-20,22H,8-9,12-14H2
- Isomeric Smiles
- C1=CC=C(C=C1)CCC(=O)CC(CCC2=CC=C(C=C2)O)O
- Cas Id
- 83161-96-0
- Ob Score
- Mol Logp
- 3.2777
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.7860
- Polar Surface Area
- 57.5300
- Molecular Volume
- 257.9300
- Alogp
- 3.7750
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Hydroxy-7-(4''-Hydr Oxyphenyl)-1-Phenyl-3-Heptanone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5-Hydroxy-7-(4''-Hydr Oxyphenyl)-1-Phenyl-3-Heptanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-hydroxy-7-(4''-hydr oxyphenyl)-1-phenyl-3-heptanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-hydroxy-7-(4''-hydroxyphenyl)-1-phenyl-3-heptanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-hydroxy-7-(4'-hydroxyphenyl)-1-phenyl-3-heptanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-hydroxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
高良姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Alpinia officinarum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+/-)-5-hydroxy-7-(4'-hydroxyphenyl)-1-phenyl-3-heptanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+/-)-5-hydroxy-7-(4'-hydroxyphenyl)-1-phenyl-3-heptanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(5s)-5-hydroxy-7-(4-hydroxyphenyl)-1-phenylhept-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5s)-5-hydroxy-7-(4-hydroxyphenyl)-1-phenylhept-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-7-(4''-hydr oxyphenyl)-1-phenyl-3-heptanone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-7-(4-hydroxyphenyl)-1-phenylheptan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-7-(4-hydroxyphenyl)-1-phenylheptan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
83161-96-0
Role
alias
Source
HERB_v2
Preferred
No
Name
83161-96-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174841
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174841
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL490271
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL490271
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301228412
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301228412
Role
alias
Source
itcmdb_public
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-Hydroxy-7-(4''-Hydr Oxyphenyl)-1-Phenyl-3-Heptanone5-hydroxy-7-(4''-hydroxyphenyl)-1-phenyl-3-heptanone5-hydroxy-7-(4'-hydroxyphenyl)-1-phenyl-3-heptanone高良姜Alpinia officinarum(+/-)-5-hydroxy-7-(4'-hydroxyphenyl)-1-phenyl-3-heptanone(5s)-5-hydroxy-7-(4-hydroxyphenyl)-1-phenylhept-3-one5-hydroxy-7-(4-hydroxyphenyl)-1-phenylheptan-3-one83161-96-0CHEBI:174841CHEMBL490271DTXSID30122841217.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
83161-96-0
Herb
HBIN011647HBIN011648
Npass
NPC321252
Tcmid
10214
Sym Map
SMIT21721
Tcm Id
7666
Pub Chem
1004033946213178
Tcmbank
TCMBANKIN016534TCMBANKIN047412TCMBANKIN058338
Etcm Ingredient
5-hydroxy-7-(4'-hydroxyphenyl)-1-phenyl-3-heptanone
Itcmdb Generated
ITX-INGREDIENT-229DB4D95F87ITX-INGREDIENT-9481CB65AE32ITX-INGREDIENT-D116B485C21D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.23126
Jx
1.65653
Jy
1.6929
Bic
0.65851
Cic
1.22816
Phi
6.31241
Sic
0.72459
Log D
3.774
Sc 0
22
Sc 1
23
Sc 2
29
Type
Other ingredients
Alog P
3.775
Chi 0
15.7862
Chi 1
10.631
Chi 2
9.23068
In Ch I
InChI=1S/C19H22O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-7,10-11,19-20,22H,8-9,12-14H2InChI=1S/C19H22O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-7,10-11,19-20,22H,8-9,12-14H2/t19-/m0/s1
Mol Wt
298.3819999999999
Pmi X
64.8383
Cas Id
83161-96-0
Energy
26.32
Sc 3 C
5
Sc 3 P
32
Smiles
C([H])([H])(c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])c2c([H])c([H])c(O[H])c([H])c2[H]C1=CC=C(C=C1)CCC(=O)CC(CCC2=CC=C(C=C2)O)O
Zagreb
104
37 Flag
37
Chi 3 C
1.27427
Chi 3 P
6.80033
Chi V 0
12.6117
Chi V 1
7.64869
Chi V 2
5.58734
C Count
19
Kappa 1
18.3403
Kappa 2
9.9881
Kappa 3
7.42187
Mol Log P
3.277700000000003
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
87.251
Chi 3 Ch
0
Dipole X
-0.18897
Dipole Y
0.2093
Dipole Z
0.58387
Iac Mean
1.28731
In Ch Ikey
UNMNJFPAJOHXMT-IBGZPJMESA-NUNMNJFPAJOHXMT-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
高良姜
Admet Bbb
0.08
Chi V 3 C
0.54139
Chi V 3 P
3.70121
Es Sum D O
11.889
Es Sum T N
0
E Adj Equ
263.882
E Adj Mag
339.763
Hba Count
1
Hbd Count
2
Iac Total
56.642
Jurs Rasa
0.78684
Jurs Rncg
0.23122
Jurs Rncs
7.87849
Jurs Rpcg
0.4362
Jurs Rpcs
2.84457
Jurs Rpsa
0.21315
Jurs Sasa
536.861
Jurs Tasa
422.429
Jurs Tpsa
114.432
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
89.4729
Shadow Xz
61.0757
Shadow Yz
21.7957
Shadow Nu
4.4585
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/17.温里药(11-13)/高良姜/structure/5-hydroxy-7-(4''-hydroxyphenyl)-1-phenyl-3-heptanone.mol2
Reference
660, 4649
Chi V 3 Ch
0
Dipole Mag
0.6484
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
19.174
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4014
Kappa 2 Am
8.46716
Kappa 3 Am
6.13896
Num Hdonors
2
Num Chains
4
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
16.831
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.433
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.099
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-396.776
Jurs Dpsa 3
60.4569
Jurs Fnsa 1
0.86953
Jurs Fnsa 2
-1.47653
Jurs Fnsa 3
-0.10691
Jurs Fpsa 1
0.13046
Jurs Fpsa 2
0.04047
Jurs Fpsa 3
0.00571
Jurs Pnsa 1
466.819
Jurs Pnsa 2
-792.689
Jurs Pnsa 3
-57.3908
Jurs Ppsa 1
70.0426
Jurs Ppsa 3
3.0661
Jurs Wnsa 1
250.617
Jurs Wnsa 2
-425.564
Jurs Wnsa 3
-30.8109
Jurs Wpsa 1
37.6032
Jurs Wpsa 3
1.64607
Num Pi Bonds
0
Tcm Name En
Alpinia officinarum
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
58.931
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
2.671
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.601
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
3.775
Admet Ext Ppb
0.57801
Drug Likeness
0.786
Es Count Aa Ch
9
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
1
Es Count S Ch3
0
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
3
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
12
Organic Count
22
Rad Of Gyration
5.13483
Shadow Xyfrac
0.65334
Shadow Xzfrac
0.7217
Shadow Yzfrac
0.70959
Strain Energy
29.47
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
298.157
Molecular Sasa
535.185
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.4244
Shadow Ylength
7.05018
Shadow Zlength
4.35671
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
C1=CC=C(C=C1)CCC(=O)CC(CCC2=CC=C(C=C2)O)OC1=CC=C(C=C1)CCC(=O)C[C@H](CCC2=CC=C(C=C2)O)O
Molecular Savol
468.027
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.966625
Admet Solubility
-3.119
Canonical Smiles
C1=CC=C(C=C1)CCC(=O)CC(CCC2=CC=C(C=C2)O)O
Herb Alias Names
5-hydroxy-7-(4-hydroxyphenyl)-1-phenylheptan-3-one83161-96-0CHEMBL490271CHEBI:174841DTXSID301228412(+/-)-5-hydroxy-7-(4'-hydroxyphenyl)-1-phenyl-3-heptanone
Minimized Energy
-3.15
Molecular Weight
298.160
Molecular Volume
257.93
Molecular Weight
298.376298.38
Num Macro Chains
0
Molecular Formula
C19H22O3
Molecular Formula
C19H22O3
Molecular Formula
C19H22O3
Num Rotatable Bonds
8
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
8
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.849
Admet Ext Hepatotoxic
-9.11112
Admet Unknown Alog P98
0
Molecular Surface Area
317.2
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
3
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.213
Admet Ext Ppb Applicability#Md
9.52287
Fda Maximum Daily Dose (Fdamdd)
0.913
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.4731
Admet Ext Ppb Applicability#Mdpvalue
0.97574
Molecular Fractional Polar Surface Area
0.181
Admet Ext Hepatotoxic Applicability#Md
10.6959
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001034
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.015578
Quantitative Estimate Of Drug Likeness（Qed）
0.786