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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30619
- Core Entity Id
- 37217
- Source Entity Count
- 1
- Preferred Name
- Primetin
- Name En
- Pubchem Id
- 11055
- Smiles Canonical
- C1=CC=C(C=C1)C2=CC(=O)C3=C(C=CC(=C3O2)O)O
- Molecular Formula
- C15H10O4
- Molecular Weight
- 254.2410
- Inchikey
- KYLWJAUHHPTDDH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O4/c16-10-6-7-11(17)15-14(10)12(18)8-13(19-15)9-4-2-1-3-5-9/h1-8,16-17H
- Isomeric Smiles
- C1=CC=C(C=C1)C2=CC(=O)C3=C(C=CC(=C3O2)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8712
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6550
- Polar Surface Area
- 66.7600
- Molecular Volume
- 182.1300
- Alogp
- 2.6520
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Primetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Primetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Primetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Primetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
primetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4H-1-Benzopyran-4-one, 5,8-dihydroxy-2-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,8-dihydroxy-2-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,8-dihydroxy-2-phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,8-dihydroxy-2-phenyl- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-Dihydroxy-2-phenyl-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-Dihydroxy-2-phenyl-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8-Dihydroxy-2-phenyl-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,8-Dihydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,8-Dihydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-Dihydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8-dihydroxy-2-phenyl-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-dihydroxy-2-phenylchromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-dihydroxy-2-phenylchromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8-dihydroxy-2-phenylchromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
548-58-3
Role
alias
Source
HERB_v2
Preferred
No
Name
548-58-3
Role
alias
Source
TCMBank
Preferred
No
Name
548-58-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L1WIQ
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015906549
Role
alias
Source
TCMBank
Preferred
No
Name
C10121
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:8410
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8410
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8410
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8J1979
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90203280
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90203280
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90203280
Role
alias
Source
HERB_v2
Preferred
No
Name
FLAVONE, 5,8-DIHYDROXY-
Role
alias
Source
itcmdb_public
Preferred
No
Name
FLAVONE, 5,8-DIHYDROXY-
Role
alias
Source
TCMBank
Preferred
No
Name
FLAVONE, 5,8-DIHYDROXY-
Role
alias
Source
HERB_v2
Preferred
No
Name
I14-21779
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12110098
Role
alias
Source
TCMBank
Preferred
No
Name
LS-68973
Role
alias
Source
TCMBank
Preferred
No
Name
Primetin
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL4783697
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4783697
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL4783697
Role
alias
Source
itcmdb_public
Preferred
No
Name
加拿大报春;长白山报春
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG BAI SHAN BAO CHUN;JIA NA DA BAO CHUN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Changpai Mountains Primrose;Mistassini Primrose
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4H-1-Benzopyran-4-one, 5,8-dihydroxy-2-phenyl-4H-1-Benzopyran-4-one, 5,8-dihydroxy-2-phenyl- (9CI)5,8-Dihydroxy-2-phenyl-4H-1-benzopyran-4-one5,8-Dihydroxyflavone5,8-dihydroxy-2-phenyl-4H-chromen-4-one5,8-dihydroxy-2-phenylchromen-4-one548-58-3AC1L1WIQAKOS015906549C10121CHEBI:8410CTK8J1979DTXSID90203280FLAVONE, 5,8-DIHYDROXY-I14-21779LMPK12110098LS-68973SCHEMBL4783697加拿大报春;长白山报春CHANG BAI SHAN BAO CHUN;JIA NA DA BAO CHUNChangpai Mountains Primrose;Mistassini Primrose
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040724
Tcmid
17839
Sym Map
SMIT17305
Pub Chem
11055
Tcmbank
TCMBANKIN013237TCMBANKIN054137
Etcm Ingredient
Primetin
Itcmdb Generated
ITX-INGREDIENT-F67340A365DAITX-INGREDIENT-84E30D4D5D45
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.36609
Jx
2.05956
Jy
2.14468
Bic
0.69289
Cic
0.88183
Phi
2.7565
Sic
0.7924
Log D
2.651
Sc 0
19
Sc 1
21
Sc 2
30
Type
Other ingredients
Alog P
2.652
Chi 0
13.4054
Chi 1
9.1647
Chi 2
8.37998
In Ch I
InChI=1S/C15H10O4/c16-10-6-7-11(17)15-14(10)12(18)8-13(19-15)9-4-2-1-3-5-9/h1-8,16-17H
Mol Wt
254.241
Pmi X
98.1327
Energy
29.49
Sc 3 C
7
Sc 3 P
41
Smiles
C1=CC=C(C=C1)C2=CC(=O)C3=C(C=CC(=C3O2)O)O
Zagreb
102
Chi 3 C
1.28763
Chi 3 P
7.18271
Chi V 0
9.82972
Chi V 1
5.7083
Chi V 2
4.14886
Kappa 1
13.9592
Kappa 2
5.78
Kappa 3
2.74122
Mol Log P
2.871200000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
70.434
Chi 3 Ch
0
Dipole X
2.39439
Dipole Y
1.00661
Dipole Z
-0.00054
Iac Mean
1.41582
In Ch Ikey
KYLWJAUHHPTDDH-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
加拿大报春;长白山报春
Admet Bbb
-0.408
Chi V 3 C
0.44381
Chi V 3 P
2.89382
Es Sum D O
12.014
Es Sum T N
0
E Adj Equ
253.051
E Adj Mag
354.413
Hba Count
2
Hbd Count
2
Iac Total
41.0588
Jurs Rasa
0.69126
Jurs Rncg
0.2171
Jurs Rncs
8.37413
Jurs Rpcg
0.2726
Jurs Rpcs
1.97525
Jurs Rpsa
0.30873
Jurs Sasa
414.383
Jurs Tasa
286.45
Jurs Tpsa
127.933
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
71.462
Shadow Xz
35.615
Shadow Yz
24.1022
Shadow Nu
3.6993
Tcm Name2
CHANG BAI SHAN BAO CHUN;JIA NA DA BAO CHUN
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/7021.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.59738
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
19.414
Es Sum Ss O
5.53
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.7999
Kappa 2 Am
4.43848
Kappa 3 Am
1.97685
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
11.634
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.318
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.302
Es Sum Dss C
-0.049
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
-282.026
Jurs Dpsa 3
59.0435
Jurs Fnsa 1
0.84029
Jurs Fnsa 2
-1.39357
Jurs Fnsa 3
-0.13012
Jurs Fpsa 1
0.1597
Jurs Fpsa 2
0.11329
Jurs Fpsa 3
0.01236
Jurs Pnsa 1
348.204
Jurs Pnsa 2
-577.47
Jurs Pnsa 3
-53.9189
Jurs Ppsa 1
66.1782
Jurs Ppsa 3
5.12464
Jurs Wnsa 1
144.29
Jurs Wnsa 2
-239.293
Jurs Wnsa 3
-22.3431
Jurs Wpsa 1
27.4231
Jurs Wpsa 3
2.12356
Num Pi Bonds
0
Tcm Name En
Changpai Mountains Primrose;Mistassini Primrose
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
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
4
Num H Donors
2
Admet Alog P98
2.652
Admet Ext Ppb
0.691335
Drug Likeness
0.655
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
17
Organic Count
19
Rad Of Gyration
2.97428
Shadow Xyfrac
0.63112
Shadow Xzfrac
0.83245
Shadow Yzfrac
0.78743
Strain Energy
31.35
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
254.058
Molecular Sasa
423.776
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.5805
Shadow Ylength
9.00041
Shadow Zlength
3.40077
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C(C=C1)C2=CC(=O)C3=C(C=CC(=C3O2)O)O
Molecular Savol
379.63
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.07238
Admet Solubility
-3.25
Canonical Smiles
C1=CC=C(C=C1)C2=CC(=O)C3=C(C=CC(=C3O2)O)O
Herb Alias Names
5,8-Dihydroxyflavone548-58-35,8-dihydroxy-2-phenylchromen-4-one5,8-Dihydroxy-2-phenyl-4H-1-benzopyran-4-oneFLAVONE, 5,8-DIHYDROXY-CHEBI:8410DTXSID902032804H-1-Benzopyran-4-one, 5,8-dihydroxy-2-phenyl-SCHEMBL4783697
Minimized Energy
-1.86
Molecular Weight
254.060
Molecular Volume
182.13
Molecular Weight
254.24 g/mol
Num Macro Chains
0
Molecular Formula
C15H10O4
Molecular Formula
C15H10O4
Molecular Formula
C15H10O4
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.747
Admet Ext Hepatotoxic
0.224939
Admet Unknown Alog P98
0
Molecular Surface Area
235.17
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
0.284
Admet Ext Ppb Applicability#Md
10.7846
Fda Maximum Daily Dose (Fdamdd)
0.039
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.80548
Admet Ext Ppb Applicability#Mdpvalue
0.59881
Molecular Fractional Polar Surface Area
0.283
Admet Ext Hepatotoxic Applicability#Md
9.57668
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.465354
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.203798
Quantitative Estimate Of Drug Likeness（Qed）
0.655