ITCMDBv1
IngredientID 49247

(5S)-5-hydroxy-7-(3, 4-dihydroxyphenyl)-l-phenyl-3-heptanone

C19H22O4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
49247
Core Entity Id
92258
Source Entity Count
1
Preferred Name
(5S)-5-hydroxy-7-(3, 4-dihydroxyphenyl)-l-phenyl-3-heptanone
Name En
Pubchem Id
162841324
Smiles Canonical
O=C(CCc1ccccc1)C[C@H](O)CCc1ccc(O)c(O)c1
Molecular Formula
C19H22O4
Molecular Weight
314.3760
Inchikey
SYRQDRMPFUJWII-QGZVFWFLSA-N
Inchi
InChI=1S/C19H22O4/c20-16(9-6-14-4-2-1-3-5-14)13-17(21)10-7-15-8-11-18(22)19(23)12-15/h1-5,8,11-12,17,21-23H,6-7,9-10,13H2/t17-/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
3.5330
Num H Donors
3
Num H Acceptors
4
Num Rotatable Bonds
8
Drug Likeness
Polar Surface Area
77.7600
Molecular Volume
258.2700
Alogp
3.5330

Names

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

Name
(5S)-5-hydroxy-7-(3, 4-dihydroxyphenyl)-l-phenyl-3-heptanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(5S)-5-hydroxy-7-(3, 4-dihydroxyphenyl)-l-phenyl-3-heptanone
Role
preferred
Source
TCMBank
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
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.

高良姜Alpinia officinarum17.温里药(11-13)interior-warming medicinal

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN031012
Etcm Ingredient
(5S)-5-hydroxy-7-(3, 4-dihydroxyphenyl)-l-phenyl-3-heptanone
Itcmdb Generated
ITX-INGREDIENT-8BFB9EAE87C8ITX-INGREDIENT-F24DA65FA661

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.50139
Jx
1.68479
Jy
1.73057
Bic
0.70675
Cic
1.02216
Phi
6.46883
Sic
0.77403
Log D
3.532
Sc 0
23
Sc 1
24
Sc 2
31
Alog P
3.533
Chi 0
16.6565
Chi 1
11.0417
Chi 2
9.73843
Pmi X
82.8822
Energy
26.74
Sc 3 C
6
Sc 3 P
35
Smiles
c1(C([H])([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(O[H])c2[H])c([H])c([H])c([H])c([H])c1[H]
Zagreb
110
37 Flag
37
Chi 3 C
1.457
Chi 3 P
7.37168
Chi V 0
12.9816
Chi V 1
7.78896
Chi V 2
5.74396
C Count
19
Kappa 1
19.3264
Kappa 2
10.0957
Kappa 3
7.18367
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
88.945
Chi 3 Ch
0
Dipole X
-0.23692
Dipole Y
2.61632
Dipole Z
-0.70572
Iac Mean
1.34033
Is Chiral
0
Tcm Name
高良姜
Admet Bbb
-0.324
Chi V 3 C
0.59596
Chi V 3 P
3.80469
Es Sum D O
11.903
Es Sum T N
0
E Adj Equ
283.826
E Adj Mag
369.16
Hba Count
1
Hbd Count
3
Iac Total
60.3153
Jurs Rasa
0.70987
Jurs Rncg
0.19771
Jurs Rncs
6.73673
Jurs Rpcg
0.30637
Jurs Rpcs
1.99796
Jurs Rpsa
0.29012
Jurs Sasa
548.801
Jurs Tasa
389.582
Jurs Tpsa
159.219
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
93.3552
Shadow Xz
61.4133
Shadow Yz
23.5726
Shadow Nu
4.50879
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/17.温里药(11-13)/高良姜/structure/(5S)-5-hydroxy-7-(3, 4-dihydroxyphenyl)-l-phenyl-3-heptanone.mol2
Chi V 3 Ch
0
Dipole Mag
2.72017
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
28.64
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.3455
Kappa 2 Am
8.5776
Kappa 3 Am
5.94443
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
14.39
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.604
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.05
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
-395.673
Jurs Dpsa 3
75.154
Jurs Fnsa 1
0.86048
Jurs Fnsa 2
-1.70881
Jurs Fnsa 3
-0.12986
Jurs Fpsa 1
0.13951
Jurs Fpsa 2
0.06162
Jurs Fpsa 3
0.00708
Jurs Pnsa 1
472.237
Jurs Pnsa 2
-937.796
Jurs Pnsa 3
-71.2661
Jurs Ppsa 1
76.5638
Jurs Ppsa 3
3.88784
Jurs Wnsa 1
259.164
Jurs Wnsa 2
-514.663
Jurs Wnsa 3
-39.1109
Jurs Wpsa 1
42.0183
Jurs Wpsa 3
2.13365
Num Pi Bonds
0
Tcm Name En
Alpinia officinarum
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
79.747
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.262
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.686
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
3
Admet Alog P98
3.533
Admet Ext Ppb
-1.33078
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
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 Fragments
1
Num Hydrogens
22
Num Ring Bonds
12
Organic Count
23
Rad Of Gyration
4.85175
Shadow Xyfrac
0.6214
Shadow Xzfrac
0.72541
Shadow Yzfrac
0.70745
Strain Energy
30
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
314.152
Molecular Sasa
544.82
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.5374
Shadow Ylength
7.6895
Shadow Zlength
4.33318
Level1 Name En
interior-warming medicinal
Admet Bbb Level
2
Molecular Savol
477.159
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.852614
Admet Solubility
-2.723
Minimized Energy
-3.26
Molecular Weight
314.150
Molecular Volume
258.27
Molecular Weight
314.376
Num Macro Chains
0
Molecular Formula
C19H22O4
Molecular Formula
C19H22O4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
8
Molecular Polar Sasa
149.995
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.262
Admet Ext Hepatotoxic
-6.84641
Admet Unknown Alog P98
0
Molecular Surface Area
328.49
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
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
77.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.275
Admet Ext Ppb Applicability#Md
9.57236
Fda Maximum Daily Dose (Fdamdd)
0.920
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.5793
Admet Ext Ppb Applicability#Mdpvalue
0.971485
Molecular Fractional Polar Surface Area
0.236
Admet Ext Hepatotoxic Applicability#Md
10.6678
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000812
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.016883
Quantitative Estimate Of Drug Likeness（Qed）
0.655