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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11973
- Core Entity Id
- 16475
- Source Entity Count
- 1
- Preferred Name
- Baishouwubenzophenone
- Name En
- Pubchem Id
- 3082748
- Smiles Canonical
- CC1=C(C=CC(=C1C(=O)C2=C(C=CC(=C2O)C(=O)C)O)O)O
- Molecular Formula
- C16H14O6
- Molecular Weight
- 302.2820
- Inchikey
- VWHLSTXEUJVCHE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H14O6/c1-7-10(18)5-6-11(19)13(7)16(22)14-12(20)4-3-9(8(2)17)15(14)21/h3-6,18-21H,1-2H3
- Isomeric Smiles
- CC1=C(C=CC(=C1C(=O)C2=C(C=CC(=C2O)C(=O)C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2510
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5100
- Polar Surface Area
- 115.0600
- Molecular Volume
- 234.2600
- Alogp
- 2.4920
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Baishouwubenzophenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Baishouwubenzophenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
baishouwubenzophenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(3-(3,6-Dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl)ethan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(3-(3,6-Dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl)ethan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[3-(3,6-dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl]ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[3-(3,6-dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl]ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
115834-34-9
Role
alias
Source
HERB_v2
Preferred
No
Name
115834-34-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID2073695
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID2073695
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60151204
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60151204
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanone, 1-(3-(3,6-dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanone, 1-(3-(3,6-dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8537
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8537
Role
alias
Source
HERB_v2
Preferred
No
Name
耳叶牛皮消
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ER YE NIU PI XIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Auriculate Swallowwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(3-(3,6-Dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl)ethan-1-one1-[3-(3,6-dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl]ethanone115834-34-9DTXCID2073695DTXSID60151204Ethanone, 1-(3-(3,6-dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl)-FS-8537耳叶牛皮消ER YE NIU PI XIAOAuriculate Swallowwort
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017528
Npass
NPC31749
Tcmid
2115
Pub Chem
3082748
Tcmbank
TCMBANKIN034503TCMBANKIN050786
Itcmdb Generated
ITX-INGREDIENT-D654C7417CFC
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.90194
Jx
2.64889
Jy
2.7563
Bic
0.58575
Cic
1.55748
Phi
4.20461
Sic
0.65074
Log D
2.458
Sc 0
22
Sc 1
23
Sc 2
34
Alog P
2.492
Chi 0
16.6019
Chi 1
10.2518
Chi 2
9.72647
In Ch I
InChI=1S/C16H14O6/c1-7-10(18)5-6-11(19)13(7)16(22)14-12(20)4-3-9(8(2)17)15(14)21/h3-6,18-21H,1-2H3
Mol Wt
302.282
Pmi X
115.114
Energy
55.01
Sc 3 C
10
Sc 3 P
46
Smiles
CC1=C(C=CC(=C1C(=O)C2=C(C=CC(=C2O)C(=O)C)O)O)O
Zagreb
114
Chi 3 C
1.97609
Chi 3 P
8.20453
Chi V 0
11.9148
Chi V 1
6.37404
Chi V 2
4.84497
Kappa 1
18.3403
Kappa 2
7.26643
Kappa 3
3.59168
Mol Log P
2.251020000000002
Sc 3 Ch
0
Alog P Mr
78.853
Chi 3 Ch
0
Dipole X
-5.07837
Dipole Y
-2.20471
Dipole Z
0.2028
Iac Mean
1.48068
In Ch Ikey
VWHLSTXEUJVCHE-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
耳叶牛皮消
Chi V 3 C
0.72481
Chi V 3 P
3.40377
Es Sum D O
23.988
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
2
Hbd Count
4
Iac Total
53.3045
Jurs Rasa
0.59562
Jurs Rncg
0.1638
Jurs Rncs
7.26619
Jurs Rpcg
0.22525
Jurs Rpcs
1.46893
Jurs Rpsa
0.40437
Jurs Sasa
458.621
Jurs Tasa
273.166
Jurs Tpsa
185.455
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
81.1096
Shadow Xz
51.3351
Shadow Yz
28.5157
Shadow Nu
2.95077
Tcm Name2
ER YE NIU PI XIAO
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/787.mol2
Reference
103
Chi V 3 Ch
0
Dipole Mag
5.54
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
39.426
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.9986
Kappa 2 Am
5.78186
Kappa 3 Am
2.71188
Num Hdonors
4
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
4.642
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.622
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.382
Es Sum S Ch3
2.613
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-356.214
Jurs Dpsa 3
71.6879
Jurs Fnsa 1
0.88835
Jurs Fnsa 2
-1.95572
Jurs Fnsa 3
-0.14454
Jurs Fpsa 1
0.11164
Jurs Fpsa 2
0.09953
Jurs Fpsa 3
0.01178
Jurs Pnsa 1
407.418
Jurs Pnsa 2
-896.931
Jurs Pnsa 3
-66.2849
Jurs Ppsa 1
51.2036
Jurs Ppsa 3
5.40296
Jurs Wnsa 1
186.851
Jurs Wnsa 2
-411.352
Jurs Wnsa 3
-30.3997
Jurs Wpsa 1
23.483
Jurs Wpsa 3
2.47791
Num Pi Bonds
0
Tcm Name En
Auriculate Swallowwort
Admet Psa 2 D
117.863
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
4
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
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
2.492
Admet Ext Ppb
0.985985
Drug Likeness
0.51
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
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
6
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
12
Organic Count
22
Rad Of Gyration
3.18286
Shadow Xyfrac
0.69027
Shadow Xzfrac
0.71561
Shadow Yzfrac
0.71609
Strain Energy
44.04
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
302.079
Molecular Sasa
474.55
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5491
Shadow Ylength
8.07632
Shadow Zlength
4.93058
Admet Bbb Level
4
Isomeric Smiles
CC1=C(C=CC(=C1C(=O)C2=C(C=CC(=C2O)C(=O)C)O)O)O
Molecular Savol
422.908
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.75129
Admet Solubility
-2.845
Canonical Smiles
CC1=C(C=CC(=C1C(=O)C2=C(C=CC(=C2O)C(=O)C)O)O)O
Herb Alias Names
115834-34-91-[3-(3,6-dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl]ethanoneDTXSID60151204Ethanone, 1-(3-(3,6-dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl)-DTXCID2073695FS-85371-(3-(3,6-Dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl)ethan-1-one
Minimized Energy
10.97
Molecular Volume
234.26
Molecular Weight
302.28 g/mol
Num Macro Chains
0
Molecular Formula
C16H14O6
Molecular Formula
C16H14O6
Num Rotatable Bonds
3
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
3
Molecular Polar Sasa
212.336
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.297
Admet Ext Hepatotoxic
1.6693
Admet Unknown Alog P98
0
Molecular Surface Area
302.1
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
115.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.447
Admet Ext Ppb Applicability#Md
10.3247
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.948
Admet Ext Ppb Applicability#Mdpvalue
0.806599
Molecular Fractional Polar Surface Area
0.38
Admet Ext Hepatotoxic Applicability#Md
9.69392
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.024368
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.165679