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Herb: 3Ingredient: 1Target: 11Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6615
- Core Entity Id
- 10531
- Source Entity Count
- 1
- Preferred Name
- 5,7,2'-trihydroxyflavone
- Name En
- Pubchem Id
- 5322064
- Smiles Canonical
- C1=CC=C(C(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
- Molecular Formula
- C15H10O5
- Molecular Weight
- 270.2400
- Inchikey
- OFYPDAKTVZXXPC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-7,16-18H
- Isomeric Smiles
- C1=CC=C(C(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5768
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6320
- Polar Surface Area
- 86.9900
- Molecular Volume
- 191.7300
- Alogp
- 2.4100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,7,2'-Trihydroxyflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,7,2'-Trihydroxyflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,7,2'-trihydroxyflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,7,2'-trihydroxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7,2'-trihydroxyflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2',5,7-TRIHYDROXYFLAVONE
Role
alias
Source
TCMBank
Preferred
No
Name
2'-Hydroxychrysin
Role
alias
Source
TCMBank
Preferred
No
Name
2'-Hydroxychrysin
Role
alias
Source
itcmdb_public
Preferred
No
Name
2'-Hydroxychrysin
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(2-hydroxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(2-hydroxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(2-hydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,2''-Trihydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,2''-Trihydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,2'-Trihydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dihydroxy-2-(2-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(2-hydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-(2-hydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(2-hydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-(2-hydroxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-(2-hydroxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(2-hydroxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
73046-40-9
Role
alias
Source
HERB_v2
Preferred
No
Name
73046-40-9
Role
alias
Source
TCMBank
Preferred
No
Name
73046-40-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NT15R
Role
alias
Source
TCMBank
Preferred
No
Name
AK394874
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS024282397
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50312646
Role
alias
Source
TCMBank
Preferred
No
Name
BP-10213
Role
alias
Source
TCMBank
Preferred
No
Name
C-25398
Role
alias
Source
TCMBank
Preferred
No
Name
CC-20956
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL242385
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL242385
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL242385
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK5D7283
Role
alias
Source
TCMBank
Preferred
No
Name
DB-055717
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID10223324
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0641442
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12110125
Role
alias
Source
TCMBank
Preferred
No
Name
MB00514
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-4184729466
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00064915
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00064915
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00064915
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00017193-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017193-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142442-01
Role
alias
Source
TCMBank
Preferred
No
Name
OFYPDAKTVZXXPC-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL3708991
Role
alias
Source
TCMBank
Preferred
No
Name
ST056011
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00057
Role
alias
Source
HERB_v2
Preferred
No
Name
TNP00057
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00057
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC6095504
Role
alias
Source
TCMBank
Preferred
No
Name
黄苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Baikal Skullcap
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2',5,7-TRIHYDROXYFLAVONE2'-Hydroxychrysin4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(2-hydroxyphenyl)-4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(2-hydroxyphenyl)-5,7,2''-Trihydroxyflavone5,7-Dihydroxy-2-(2-hydroxyphenyl)-4H-1-benzopyran-4-one5,7-dihydroxy-2-(2-hydroxyphenyl)-4H-chromen-4-one5,7-dihydroxy-2-(2-hydroxyphenyl)chromen-4-one73046-40-9AC1NT15RAK394874AKOS024282397BDBM50312646BP-10213C-25398CC-20956CHEMBL242385CTK5D7283DB-055717DTXSID10223324FT-0641442LMPK12110125MB00514MCULE-4184729466MFCD00064915NCGC00017193-01NCGC00017193-02NCGC00142442-01OFYPDAKTVZXXPC-UHFFFAOYSA-NSCHEMBL3708991ST056011TNP00057ZINC6095504黄苓HUANG QINBaikal Skullcap
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011173
Npass
NPC213216
Tcmid
21716
Sym Map
SMIT18011
Pub Chem
5322064
Tcmbank
TCMBANKIN022895TCMBANKIN057466
Etcm Ingredient
5,7,2'-Trihydroxyflavone
Itcmdb Generated
ITX-INGREDIENT-802CA8BC05B6ITX-INGREDIENT-C505E84424DD
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68418
Jx
2.05049
Jy
2.14325
Bic
0.75081
Cic
0.63774
Phi
2.9621
Sic
0.85243
Log D
1.78
Sc 0
20
Sc 1
22
Sc 2
32
Type
Other ingredients
Alog P
2.41
Chi 0
14.2757
Chi 1
9.55855
Chi 2
9.02565
In Ch I
InChI=1S/C15H10O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-7,16-18H
Mol Wt
270.24
Pmi X
108.433
Energy
31.18
Sc 3 C
8
Sc 3 P
43
Smiles
C1=CC=C(C(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
Zagreb
108
Chi 3 C
1.5763
Chi 3 P
7.40109
Chi V 0
10.1996
Chi V 1
5.84259
Chi V 2
4.33008
Kappa 1
14.9174
Kappa 2
6.01171
Kappa 3
2.9789
Mol Log P
2.576800000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
72.128
Chi 3 Ch
0
Dipole X
-2.68157
Dipole Y
1.23656
Dipole Z
0.00009
Iac Mean
1.45914
In Ch Ikey
OFYPDAKTVZXXPC-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
黄苓
Admet Bbb
-0.812
Chi V 3 C
0.51508
Chi V 3 P
2.96413
Es Sum D O
12.033
Es Sum T N
0
E Adj Equ
272.747
E Adj Mag
384
Hba Count
2
Hbd Count
3
Iac Total
43.7744
Jurs Rasa
0.59945
Jurs Rncg
0.19171
Jurs Rncs
10.0653
Jurs Rpcg
0.2513
Jurs Rpcs
1.76022
Jurs Rpsa
0.40054
Jurs Sasa
424.261
Jurs Tasa
254.327
Jurs Tpsa
169.934
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
74.5962
Shadow Xz
35.4921
Shadow Yz
23.4088
Shadow Nu
3.71508
Tcm Name2
HUANG QIN
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/8560.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
2.95294
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
28.901
Es Sum Ss O
5.491
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7101
Kappa 2 Am
4.66102
Kappa 3 Am
2.18419
Num Hdonors
3
Num Chains
5
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
8.717
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.2
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.188
Es Sum Dss C
-0.299
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
-275.964
Jurs Dpsa 3
70.4066
Jurs Fnsa 1
0.82522
Jurs Fnsa 2
-1.55274
Jurs Fnsa 3
-0.15291
Jurs Fpsa 1
0.17477
Jurs Fpsa 2
0.13442
Jurs Fpsa 3
0.01304
Jurs Pnsa 1
350.112
Jurs Pnsa 2
-658.763
Jurs Pnsa 3
-64.8715
Jurs Ppsa 1
74.1485
Jurs Ppsa 3
5.53509
Jurs Wnsa 1
148.539
Jurs Wnsa 2
-279.488
Jurs Wnsa 3
-27.5224
Jurs Wpsa 1
31.4583
Jurs Wpsa 3
2.34832
Num Pi Bonds
0
Tcm Name En
Baikal Skullcap
Admet Psa 2 D
88.677
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
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
5
Num H Donors
3
Admet Alog P98
2.41
Admet Ext Ppb
0.882
Drug Likeness
0.632
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
5
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
17
Organic Count
20
Rad Of Gyration
3.0653
Shadow Xyfrac
0.67365
Shadow Xzfrac
0.82638
Shadow Yzfrac
0.78535
Strain Energy
32.86
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
270.053
Molecular Sasa
433.411
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.6316
Shadow Ylength
8.76645
Shadow Zlength
3.40008
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C(C(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
Molecular Savol
388.762
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.749699
Admet Solubility
-2.965
Canonical Smiles
C1=CC=C(C(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
Herb Alias Names
73046-40-95,7-dihydroxy-2-(2-hydroxyphenyl)-4H-chromen-4-one5,7-dihydroxy-2-(2-hydroxyphenyl)chromen-4-oneCHEMBL2423854H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(2-hydroxyphenyl)-2'-HydroxychrysinTNP00057MFCD000649155,7,2''-Trihydroxyflavone
Minimized Energy
-1.68
Molecular Weight
270.050
Molecular Volume
191.73
Molecular Weight
270.24 g/mol
Num Macro Chains
0
Molecular Formula
C15H10O5
Molecular Formula
C15H10O5
Molecular Formula
C15H10O5
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.289
Admet Ext Hepatotoxic
2.1589
Admet Unknown Alog P98
0
Molecular Surface Area
246.5
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
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.359
Admet Ext Ppb Applicability#Md
10.8389
Fda Maximum Daily Dose (Fdamdd)
0.318
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.22958
Admet Ext Ppb Applicability#Mdpvalue
0.570846
Molecular Fractional Polar Surface Area
0.352
Admet Ext Hepatotoxic Applicability#Md
9.28617
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.310105
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.319666
Quantitative Estimate Of Drug Likeness（Qed）
0.632