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Herb: 2Ingredient: 1Target: 12Links: 14
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2711
- Core Entity Id
- 6201
- Source Entity Count
- 1
- Preferred Name
- (2s,3r)-2,3-dihydroxy-1,3-di(phenyl)propan-1-one
- Name En
- Pubchem Id
- 11413813
- Smiles Canonical
- C1=CC=C(C=C1)C(C(C(=O)C2=CC=CC=C2)O)O
- Molecular Formula
- C15H14O3
- Molecular Weight
- 242.2740
- Inchikey
- QOFVVEZPQRISRL-HIFRSBDPSA-N
- Inchi
- InChI=1S/C15H14O3/c16-13(11-7-3-1-4-8-11)15(18)14(17)12-9-5-2-6-10-12/h1-10,13,15-16,18H/t13-,15+/m1/s1
- Isomeric Smiles
- C1=CC=C(C=C1)[C@H]([C@@H](C(=O)C2=CC=CC=C2)O)O
- Cas Id
- Ob Score
- 43.1867
- Mol Logp
- 1.9638
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8060
- Polar Surface Area
- 57.5300
- Molecular Volume
- 188.3000
- Alogp
- 2.1060
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S,3R)-2,3-Dihydroxy-1,3-Di(Phenyl)Propan-1-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S,3R)-2,3-Dihydroxy-1,3-Di(Phenyl)Propan-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,3R)-2,3-dihydroxy-1,3-di(phenyl)propan-1-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S,3R)-2,3-dihydroxy-1,3-di(phenyl)propan-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,3r)-2,3-dihydroxy-1,3-di(phenyl)propan-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s,3r)-2,3-dihydroxy-1,3-di(phenyl)propan-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
落花生
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LUO HUA SHENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Peanut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
落花生LUO HUA SHENGPeanut
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006623
Npass
NPC144469
Tcmid
6488
Tcmsp
MOL002561
Sym Map
SMIT04779
Pub Chem
11413813
Tcmbank
TCMBANKIN019579TCMBANKIN055799
Etcm Ingredient
(2S,3R)-2,3-dihydroxy-1,3-di(phenyl)propan-1-one
Itcmdb Generated
ITX-INGREDIENT-3518536BE321ITX-INGREDIENT-D4AB9CC37BB3
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.6416
Jx
2.12434
Jy
2.18587
Bic
0.56199
Cic
1.52832
Phi
3.86933
Sic
0.63348
Log D
2.106
Sc 0
18
Sc 1
19
Sc 2
25
Type
Other ingredients
Alog P
2.106
Chi 0
12.9578
Chi 1
8.69837
Chi 2
7.37353
In Ch I
InChI=1S/C15H14O3/c16-13(11-7-3-1-4-8-11)15(18)14(17)12-9-5-2-6-10-12/h1-10,13,15-16,18H/t13-,15+/m1/s1
Mol Wt
242.274
Pmi X
60.2668
Energy
28.84
Sc 3 C
5
Sc 3 P
32
Smiles
c1([H])c([H])c([C@@]([H])(O[H])[C@@]([H])(C(=O)c2c([H])c([H])c([H])c([H])c2[H])O[H])c([H])c([H])c1[H]
Zagreb
88
Chi 3 C
0.91068
Chi 3 P
6.44548
Chi V 0
9.73087
Chi V 1
5.70257
Chi V 2
4.03063
Kappa 1
14.41
Kappa 2
6.9632
Kappa 3
3.75
Mol Log P
1.9638
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
68.483
Chi 3 Ch
0
Dipole X
-1.07534
Dipole Y
-1.32265
Dipole Z
-1.86221
Iac Mean
1.35433
In Ch Ikey
QOFVVEZPQRISRL-HIFRSBDPSA-N
Is Chiral
0
Ob Score
43.18669843.1866980343.187
Suppress
0
Tcm Name
落花生
Admet Bbb
-0.436
Chi V 3 C
0.38755
Chi V 3 P
2.7671
Es Sum D O
11.949
Es Sum T N
0
E Adj Equ
209.491
E Adj Mag
282.193
Hba Count
1
Hbd Count
2
Iac Total
43.3388
Jurs Rasa
0.7895
Jurs Rncg
0.23187
Jurs Rncs
7.35402
Jurs Rpcg
0.40942
Jurs Rpcs
2.1755
Jurs Rpsa
0.21049
Jurs Sasa
422.479
Jurs Tasa
333.548
Jurs Tpsa
88.9313
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
68.6342
Shadow Xz
43.8004
Shadow Yz
24.1639
Shadow Nu
2.92853
Tcm Name2
LUO HUA SHENG
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/2577.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.52458
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
19.843
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.486
Kappa 2 Am
5.5781
Kappa 3 Am
2.84412
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
17.1
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.911
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.48
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
-367.411
Jurs Dpsa 3
52.7629
Jurs Fnsa 1
0.93482
Jurs Fnsa 2
-1.55288
Jurs Fnsa 3
-0.11707
Jurs Fpsa 1
0.06517
Jurs Fpsa 2
0.03085
Jurs Fpsa 3
0.00782
Jurs Pnsa 1
394.945
Jurs Pnsa 2
-656.055
Jurs Pnsa 3
-49.4561
Jurs Ppsa 1
27.534
Jurs Ppsa 3
3.30685
Jurs Wnsa 1
166.856
Jurs Wnsa 2
-277.169
Jurs Wnsa 3
-20.8942
Jurs Wpsa 1
11.6325
Jurs Wpsa 3
1.39707
Num Pi Bonds
0
Tcm Name En
Peanut
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
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.659
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
2.106
Admet Ext Ppb
1.71033
Drug Likeness
0.806
Es Count Aa Ch
10
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
14
Num Ring Bonds
12
Organic Count
18
Rad Of Gyration
3.26344
Shadow Xyfrac
0.71282
Shadow Xzfrac
0.70649
Shadow Yzfrac
0.73495
Strain Energy
28.91
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
242.094
Molecular Sasa
431.657
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.4744
Shadow Ylength
7.14573
Shadow Zlength
4.60107
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C(C=C1)[C@H]([C@@H](C(=O)C2=CC=CC=C2)O)O
Molecular Savol
382.116
Molecule Weight
242.29
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.310348
Admet Solubility
-2.002
Canonical Smiles
C1=CC=C(C=C1)C(C(C(=O)C2=CC=CC=C2)O)O
Minimized Energy
-0.07
Molecular Weight
242.090
Molecular Volume
188.3
Molecular Weight
242.29
Num Macro Chains
0
Molecular Formula
C15H14O3
Molecular Formula
C15H14O3
Molecular Formula
C15H14O3
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.546
Admet Ext Hepatotoxic
-6.31323
Admet Unknown Alog P98
0
Molecular Surface Area
246.44
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
0.265
Admet Ext Ppb Applicability#Md
10.0136
Fda Maximum Daily Dose (Fdamdd)
0.155
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.46279
Admet Ext Ppb Applicability#Mdpvalue
0.901418
Molecular Fractional Polar Surface Area
0.233
Admet Ext Hepatotoxic Applicability#Md
8.53068
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.601776
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.690782
Quantitative Estimate Of Drug Likeness（Qed）
0.862