Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28169
- Core Entity Id
- 34495
- Source Entity Count
- 1
- Preferred Name
- Ochnaflavone
- Name En
- Pubchem Id
- 5492110
- Smiles Canonical
- O=c1cc(-c2ccc(Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3O)cc2)oc2cc(O)cc(O)c12
- Molecular Formula
- C30H18O10
- Molecular Weight
- 538.4640
- Inchikey
- NNPGECDACGBKDH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H18O10/c31-16-8-20(34)29-22(36)12-24(39-27(29)10-16)14-1-4-18(5-2-14)38-26-7-15(3-6-19(26)33)25-13-23(37)30-21(35)9-17(32)11-28(30)40-25/h1-13,31-35H
- Isomeric Smiles
- C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O
- Cas Id
- 50276-96-5
- Ob Score
- 2.5369
- Mol Logp
- 5.5537
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1920
- Polar Surface Area
- 162.9700
- Molecular Volume
- 373.1800
- Alogp
- 4.7930
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ochnaflavone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ochnaflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ochnaflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ochnaflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ochnaflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
金银花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Lonicera japonica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lonicera confuse
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-[3-[4-(5,7-dihydroxy-4-keto-chromen-2-yl)phenoxy]-4-hydroxy-phenyl]-5,7-dihydroxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-[3-[4-(5,7-dihydroxy-4-oxo-2-chromenyl)phenoxy]-4-hydroxyphenyl]-5,7-dihydroxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-[3-[4-(5,7-dihydroxy-4-oxo-chromen-2-yl)phenoxy]-4-hydroxy-phenyl]-5,7-dihydroxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-[4-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]phenyl]-5,7-dihydroxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[4-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]phenyl]-5,7-dihydroxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(4-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenoxy)phenyl)-5,7-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(4-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenoxy)phenyl)-5,7-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(4-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenoxy)phenyl)-5,7-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
50276-96-5
Role
alias
Source
HERB_v2
Preferred
No
Name
50276-96-5
Role
alias
Source
TCMBank
Preferred
No
Name
50276-96-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
5B97Q9UZ5T
Role
alias
Source
itcmdb_public
Preferred
No
Name
5B97Q9UZ5T
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70198281
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70198281
Role
alias
Source
HERB_v2
Preferred
No
Name
Ochnaflavone7-O-beta-D-gluco-pyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Ochnaflavone7-O-beta-D-gluco-pyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-5B97Q9UZ5T
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5B97Q9UZ5T
Role
alias
Source
itcmdb_public
Preferred
No
Name
ochnaflavone
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
金银花Lonicera japonicaLonicera confuse2-[3-[4-(5,7-dihydroxy-4-keto-chromen-2-yl)phenoxy]-4-hydroxy-phenyl]-5,7-dihydroxy-chromone2-[3-[4-(5,7-dihydroxy-4-oxo-2-chromenyl)phenoxy]-4-hydroxyphenyl]-5,7-dihydroxy-4-chromenone2-[3-[4-(5,7-dihydroxy-4-oxo-chromen-2-yl)phenoxy]-4-hydroxy-phenyl]-5,7-dihydroxy-chromen-4-one2-[4-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]phenyl]-5,7-dihydroxychromen-4-one4H-1-Benzopyran-4-one, 2-(4-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenoxy)phenyl)-5,7-dihydroxy-50276-96-55B97Q9UZ5TDTXSID70198281Ochnaflavone7-O-beta-D-gluco-pyranosideUNII-5B97Q9UZ5T2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
50276-96-5
Herb
HBIN037689
Npass
NPC112954
Tcmsp
MOL003009
Sym Map
SMIT05153
Tcm Id
133661857223457
Pub Chem
5492110
Tcmbank
TCMBANKIN046617
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.64708
Jx
1.1926
Jy
1.2479
Bic
0.61494
Cic
1.67484
Phi
6.31196
Sic
0.68529
Log D
3.032
Sc 0
40
Sc 1
45
Sc 2
67
Type
Other ingredients
Alog P
4.793
Chi 0
28.1287
Chi 1
19.1559
Chi 2
18.5271
In Ch I
InChI=1S/C30H18O10/c31-16-8-20(34)29-22(36)12-24(39-27(29)10-16)14-1-4-18(5-2-14)38-26-7-15(3-6-19(26)33)25-13-23(37)30-21(35)9-17(32)11-28(30)40-25/h1-13,31-35H
Mol Wt
538.4640000000004
Pmi X
714.186
Cas Id
50276-96-5
Energy
65.86
Sc 3 C
17
Sc 3 P
91
Smiles
c1(O[H])c([H])c(OC(c(c([H])c([H])c(O[H])c2Oc(c([H])c([H])c(c3[H])C(Oc(c([H])c4O[H])c5c(O[H])c4[H])=C([H])C5=O)c3[H])c2[H])=C([H])C6=O)c6c(O[H])c1[H]
Zagreb
224
37 Flag
37
Chi 3 C
3.34887
Chi 3 P
15.4994
Chi V 0
20.2829
Chi V 1
11.7745
Chi V 2
8.93481
C Count
30
Kappa 1
30.0444
Kappa 2
12.5453
Kappa 3
6.45187
Mol Log P
5.553700000000005
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
142.745
Chi 3 Ch
0
Dipole X
-3.21263
Dipole Y
2.10495
Dipole Z
0.00041
Iac Mean
1.45307
In Ch Ikey
NNPGECDACGBKDH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
2.5369446962.5369452.537
Suppress
0
Tcm Name
金银花
Chi V 3 C
1.1149
Chi V 3 P
6.20021
Es Sum D O
25.109
Es Sum T N
0
E Adj Equ
711.74
E Adj Mag
946.856
Hba Count
5
Hbd Count
5
Iac Total
84.2783
Jurs Rasa
0.5561
Jurs Rncg
0.10126
Jurs Rncs
5.20826
Jurs Rpcg
0.12001
Jurs Rpcs
0.89862
Jurs Rpsa
0.44389
Jurs Sasa
744.415
Jurs Tasa
413.976
Jurs Tpsa
330.439
Num Atoms
40
Num Bonds
45
Num Rings
6
Shadow Xy
148.424
Shadow Xz
57.5597
Shadow Yz
39.3546
Shadow Nu
5.91773
Tcm Name2
Lonicera japonica
V Adj Equ
499.801
V Adj Mag
584.267
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera japonica/structure/ochnaflavone.mol2
Chi V 3 Ch
0
Dipole Mag
3.8408
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
49.847
Es Sum Ss O
17.284
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
25.647
Kappa 2 Am
9.84436
Kappa 3 Am
4.83529
Num Hdonors
5
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
6
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
15.246
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.366
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.404
Es Sum Dss C
-0.694
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
-437.193
Jurs Dpsa 3
129.77
Jurs Fnsa 1
0.79364
Jurs Fnsa 2
-2.82704
Jurs Fnsa 3
-0.15856
Jurs Fpsa 1
0.20635
Jurs Fpsa 2
0.33231
Jurs Fpsa 3
0.01576
Jurs Pnsa 1
590.804
Jurs Pnsa 2
-2104.48
Jurs Pnsa 3
-118.034
Jurs Ppsa 1
153.611
Jurs Ppsa 3
11.7363
Jurs Wnsa 1
439.803
Jurs Wnsa 2
-1566.61
Jurs Wnsa 3
-87.8662
Jurs Wpsa 1
114.35
Jurs Wpsa 3
8.73669
Num Pi Bonds
0
Tcm Name En
Lonicera confuse
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
165.469
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
5
Es Count Ss O
3
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
10
Num H Donors
5
Admet Alog P98
4.793
Admet Ext Ppb
-0.030985
Drug Likeness
0.192
Es Count Aa Ch
11
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
13
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
4
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
10
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
34
Organic Count
40
Rad Of Gyration
5.25136
Shadow Xyfrac
0.52461
Shadow Xzfrac
0.84103
Shadow Yzfrac
0.82316
Strain Energy
65.02
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
538.09
Molecular Sasa
724.845
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.1247
Shadow Ylength
14.0584
Shadow Zlength
3.40075
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O
Molecular Savol
653.076
Molecule Weight
538.48
Num Atom Classes
38
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
2.51765
Admet Solubility
-6.114
Canonical Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O
Herb Alias Names
50276-96-52-[4-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]phenyl]-5,7-dihydroxychromen-4-one5B97Q9UZ5TDTXSID701982814H-1-Benzopyran-4-one, 2-(4-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenoxy)phenyl)-5,7-dihydroxy-2-(4-(5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy)phenyl)-5,7-dihydroxychromen-4-one4H-1-Benzopyran-4-one, 2-[4-[5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenoxy]phenyl]-5,7-dihydroxy-Ochnaflavone7-O-beta-D-gluco-pyranosideUNII-5B97Q9UZ5T
Minimized Energy
0.84
Molecular Volume
373.18
Molecular Weight
538.458
Num Macro Chains
0
Molecular Formula
C30H18O10
Molecular Formula
C30H18O10
Num Rotatable Bonds
4
Num Aromatic Bonds
24
Num Aromatic Rings
4
Num Explicit Atoms
40
Num Explicit Bonds
45
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
4
Num Rotatable Bonds
4
Molecular Polar Sasa
265.93
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-5.186
Admet Ext Hepatotoxic
3.34387
Admet Unknown Alog P98
0
Molecular Surface Area
474.21
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
162.97
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.366
Admet Ext Ppb Applicability#Md
13.4186
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.54544
Admet Ext Ppb Applicability#Mdpvalue
0.001212
Molecular Fractional Polar Surface Area
0.343
Admet Ext Hepatotoxic Applicability#Md
10.1398
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.568875
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.065919