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: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22273
- Core Entity Id
- 27941
- Source Entity Count
- 1
- Preferred Name
- Irisflorentin
- Name En
- Pubchem Id
- 170569
- Smiles Canonical
- COOc1cc2occ(-c3cc(OC)c(OC)c(OC)c3)c(=O)c2c(OC)c1OC
- Molecular Formula
- C20H18O8
- Molecular Weight
- 386.3560
- Inchikey
- RISXUTCDCPHJFQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H18O8/c1-22-13-5-10(6-14(23-2)18(13)24-3)11-8-26-12-7-15-19(28-9-27-15)20(25-4)16(12)17(11)21/h5-8H,9H2,1-4H3
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)OC)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4
- Cas Id
- 41743-73-1
- Ob Score
- 12.5160
- Mol Logp
- 3.2231
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6610
- Polar Surface Area
- 90.9100
- Molecular Volume
- 326.8700
- Alogp
- 2.6140
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Irisflorentin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Irisflorentin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Irisflorentin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
irisflorentin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
射干
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Belamcanda chinensis (L.) DC.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
41743-73-1
Role
alias
Source
HERB_v2
Preferred
No
Name
41743-73-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,3',4',5'-Tetramethoxy-6,7-methylenedioxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,3',4',5'-Tetramethoxy-6,7-methylenedioxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
8H-1,3-Dioxolo(4,5-g)(1)benzopyran-8-one, 9-methoxy-7-(3,4,5-trimethoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
8H-1,3-Dioxolo(4,5-g)(1)benzopyran-8-one, 9-methoxy-7-(3,4,5-trimethoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Methoxy-7-(3,4,5-trimethoxyphenyl)-8H-1,3-dioxolo(4,5-g)(1)benzopyran-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Methoxy-7-(3,4,5-trimethoxyphenyl)-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-methoxy-7-(3,4,5-trimethoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9-methoxy-7-(3,4,5-trimethoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81410
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81410
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60194575
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60194575
Role
alias
Source
itcmdb_public
Preferred
No
Name
Irisflorentine
Role
alias
Source
HERB_v2
Preferred
No
Name
Irisflorentine
Role
alias
Source
itcmdb_public
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
Name
743I731
Role
alias
Source
TCMBank
Preferred
No
Name
9-methoxy-7-(3,4,5-trimethoxyphenyl)-8-pyrano[2,3-f][1,3]benzodioxolone
Role
alias
Source
TCMBank
Preferred
No
Name
9-methoxy-7-(3,4,5-trimethoxyphenyl)pyrano[2,3-f][1,3]benzodioxol-8-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L55TE
Role
alias
Source
TCMBank
Preferred
No
Name
AK608204
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015896764
Role
alias
Source
TCMBank
Preferred
No
Name
BG01674001
Role
alias
Source
TCMBank
Preferred
No
Name
C17958
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL487216
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0688295
Role
alias
Source
TCMBank
Preferred
No
Name
I07-0226
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000GFN
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12050419
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD02183467
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-020-005-753
Role
alias
Source
TCMBank
Preferred
No
Name
N1426
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100469
Role
alias
Source
TCMBank
Preferred
No
Name
V1554
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC5999015
Role
alias
Source
TCMBank
Preferred
No
Name
9-methoxy-7-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromen-8-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
9-methoxy-7-(3,4,5-trimethoxyphenyl)-8h-[1,3]dioxolo[4,5-g]chromen-8-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
射干Belamcanda chinensis (L.) DC.41743-73-15,3',4',5'-Tetramethoxy-6,7-methylenedioxyisoflavone8H-1,3-Dioxolo(4,5-g)(1)benzopyran-8-one, 9-methoxy-7-(3,4,5-trimethoxyphenyl)-9-Methoxy-7-(3,4,5-trimethoxyphenyl)-8H-1,3-dioxolo(4,5-g)(1)benzopyran-8-one9-Methoxy-7-(3,4,5-trimethoxyphenyl)-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one9-methoxy-7-(3,4,5-trimethoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-oneCHEBI:81410DTXSID60194575Irisflorentine2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal743I7319-methoxy-7-(3,4,5-trimethoxyphenyl)-8-pyrano[2,3-f][1,3]benzodioxolone9-methoxy-7-(3,4,5-trimethoxyphenyl)pyrano[2,3-f][1,3]benzodioxol-8-oneAC1L55TEAK608204AKOS015896764BG01674001C17958CHEMBL487216FT-0688295I07-0226KS-00000GFNLMPK12050419MFCD02183467MolPort-020-005-753N1426Q-100469V1554ZINC59990159-methoxy-7-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromen-8-one
Cross References
Trusted external identifiers retained for this final record.
Cas
41743-73-1
Herb
HBIN030311HBIN010992
Npass
NPC57211
Tcmid
1116121173
Tcmsp
MOL003756
Sym Map
SMIT05780SMIT15964
Tcm Id
3565
Pub Chem
170569
Tcmbank
TCMBANKIN041249TCMBANKIN061779TCMBANKIN018698
Etcm Ingredient
9-methoxy-7-(3,4,5-trimethoxyphenyl)-8h-[1,3]dioxolo[4,5-g]chromen-8-one
Itcmdb Generated
ITX-INGREDIENT-F439E2BC4222ITX-INGREDIENT-D2B1AAD6F0FEITX-INGREDIENT-D6562E3A9485
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.41925
Jx
2.03369
Jy
2.19631
Bic
0.64248
Cic
1.48763
Phi
7.08077
Sic
0.69682
Log D
2.614
Sc 0
30
Sc 1
32
Sc 2
45
Alog P
2.614
Chi 0
21.8361
Chi 1
14.5355
Chi 2
12.0067
In Ch I
InChI=1S/C20H18O8/c1-22-13-5-10(6-14(23-2)18(13)24-3)11-8-26-12-7-15-19(28-9-27-15)20(25-4)16(12)17(11)21/h5-8H,9H2,1-4H3
Mol Wt
386.3560000000002
Pmi X
233.389
Cas Id
41743-73-1
Energy
61.03
Sc 3 C
11
Sc 3 P
66
Smiles
c1(OOC([H])([H])[H])c([H])c(OC([H])=C(c2c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2[H])C3=O)c3c(OC([H])([H])[H])c1OC([H])([H])[H]
Zagreb
154
37 Flag
37
Chi 3 C
1.68122
Chi 3 P
11.1028
Chi V 0
17.4836
Chi V 1
8.75557
Chi V 2
5.95685
C Count
21
Kappa 1
24.6387
Kappa 2
11.2277
Kappa 3
4.8595
Mol Log P
3.223100000000001
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
106.138
Chi 3 Ch
0
Dipole X
3.35783
Dipole Y
-4.52469
Dipole Z
0.00048
Iac Mean
1.49129
In Ch Ikey
RISXUTCDCPHJFQ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
12.51612.51641631
Suppress
1
Tcm Name
射干
Admet Bbb
-0.455
Chi V 3 C
0.65782
Chi V 3 P
4.49819
Es Sum D O
13.419
Es Sum T N
0
E Adj Equ
439.695
E Adj Mag
584.267
Hba Count
9
Hbd Count
0
Iac Total
77.5474
Jurs Rasa
0.82076
Jurs Rncg
0.1233
Jurs Rncs
1.21549
Jurs Rpcg
0.12964
Jurs Rpcs
0.93941
Jurs Rpsa
0.17923
Jurs Sasa
615.501
Jurs Tasa
505.18
Jurs Tpsa
110.32
Num Atoms
30
Num Bonds
32
Num Rings
3
Shadow Xy
118.275
Shadow Xz
50.5213
Shadow Yz
30.1603
Shadow Nu
5.19982
V Adj Equ
333.051
V Adj Mag
384
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/射干/structure/irisflorentin.mol2
Reference
660, 4128
Chi V 3 Ch
0
Dipole Mag
5.63452
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
0
Es Sum Ss O
42.458
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.2205
Kappa 2 Am
9.55978
Kappa 3 Am
3.96133
Num Hdonors
0
Num Chains
8
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
4.803
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.705
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.341
Es Sum Dss C
-0.077
Es Sum S Ch3
8.682
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
346.74
Jurs Dpsa 3
62.1055
Jurs Fnsa 1
0.21832
Jurs Fnsa 2
-0.61348
Jurs Fnsa 3
-0.0558
Jurs Fpsa 1
0.78167
Jurs Fpsa 2
1.20927
Jurs Fpsa 3
0.0451
Jurs Pnsa 1
134.381
Jurs Pnsa 2
-377.592
Jurs Pnsa 3
-34.3417
Jurs Ppsa 1
481.12
Jurs Ppsa 3
27.7637
Jurs Wnsa 1
82.7113
Jurs Wnsa 2
-232.408
Jurs Wnsa 3
-21.1374
Jurs Wpsa 1
296.13
Jurs Wpsa 3
17.0886
Num Pi Bonds
0
Tcm Name En
Belamcanda chinensis (L.) DC.
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
88.741
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
0
Es Count Ss O
8
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
9
Num H Donors
0
Admet Alog P98
3.568
Admet Ext Ppb
-1.09449
Drug Likeness
0.661
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
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
6
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
8
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
17
Organic Count
30
Rad Of Gyration
3.50608
Shadow Xyfrac
0.61552
Shadow Xzfrac
0.84019
Shadow Yzfrac
0.81616
Strain Energy
48.96
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
418.126
Molecular Sasa
638.309
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.6824
Shadow Ylength
10.8669
Shadow Zlength
3.40056
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4
Molecular Savol
561.181
Molecule Weight
386.38
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.631694
Admet Solubility
-4.567
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4
Herb Alias Names
41743-73-19-methoxy-7-(3,4,5-trimethoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-oneCHEBI:81410DTXSID601945755,3',4',5'-Tetramethoxy-6,7-methylenedioxyisoflavone8H-1,3-Dioxolo(4,5-g)(1)benzopyran-8-one, 9-methoxy-7-(3,4,5-trimethoxyphenyl)-9-Methoxy-7-(3,4,5-trimethoxyphenyl)-8H-1,3-dioxolo(4,5-g)(1)benzopyran-8-one9-Methoxy-7-(3,4,5-trimethoxyphenyl)-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-oneIrisflorentine
Minimized Energy
12.07
Molecular Weight
386.100
Molecular Volume
326.87
Molecular Weight
418.394
Molecule Formula
C20H18O8
Num Macro Chains
0
Molecular Formula
C20H18O8
Molecular Formula
C21H22O9
Molecular Formula
C20H18O8
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5780.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
8
Molecular Polar Sasa
91.7362
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-3.892
Admet Ext Hepatotoxic
2.64913
Admet Unknown Alog P98
0
Molecular Surface Area
434.62
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
90.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.143
Admet Ext Ppb Applicability#Md
9.36546
Fda Maximum Daily Dose (Fdamdd)
0.142
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.3325
Admet Ext Ppb Applicability#Mdpvalue
0.985943
Molecular Fractional Polar Surface Area
0.209
Admet Ext Hepatotoxic Applicability#Md
8.71882
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.599818
Quantitative Estimate Of Drug Likeness（Qed）
0.661