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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22304
- Core Entity Id
- 27975
- Source Entity Count
- 1
- Preferred Name
- Irolone
- Name En
- Pubchem Id
- 5281779
- Smiles Canonical
- O=c1c(-c2ccc(O)cc2)coc2cc3c(c(O)c12)OCO3
- Molecular Formula
- C16H10O6
- Molecular Weight
- 298.2500
- Inchikey
- NUGRQNBDTZWXTP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2
- Isomeric Smiles
- C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O
- Cas Id
- 41653-81-0
- Ob Score
- 46.8670
- Mol Logp
- 2.5999
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7180
- Polar Surface Area
- 85.2200
- Molecular Volume
- 206.8200
- Alogp
- 2.1500
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Irolone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Irolone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Irolone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Irolone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Irolone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
红车轴草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG CHE ZHOU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Red Clover
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-(4-Hydroxyphenyl)-5-hydroxy-6,7-(methylenebisoxy)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(4-Hydroxyphenyl)-5-hydroxy-6,7-(methylenebisoxy)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
41653-81-0
Role
alias
Source
HERB_v2
Preferred
No
Name
41653-81-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,4'-Dihydroxy-6,7-methylenedioxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,4'-Dihydroxy-6,7-methylenedioxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-hydroxy-7-(4-hydroxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-hydroxy-7-(4-hydroxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5970
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5970
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3527329
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3527329
Role
alias
Source
itcmdb_public
Preferred
No
Name
FB3FTT7LYK
Role
alias
Source
HERB_v2
Preferred
No
Name
FB3FTT7LYK
Role
alias
Source
itcmdb_public
Preferred
No
Name
Irilone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Irilone
Role
alias
Source
HERB_v2
Preferred
No
Name
Irilone (isoflavone)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Irilone (isoflavone)
Role
alias
Source
HERB_v2
Preferred
No
Name
9-hydroxy-7-(4-hydroxyphenyl)-8-pyrano[2,3-f][1,3]benzodioxolone
Role
alias
Source
TCMBank
Preferred
No
Name
9-hydroxy-7-(4-hydroxyphenyl)pyrano[2,3-f][1,3]benzodioxol-8-one
Role
alias
Source
TCMBank
Preferred
No
Name
C10467
Role
alias
Source
TCMBank
Preferred
No
Name
irolone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
红车轴草HONG CHE ZHOU CAORed Clover3-(4-Hydroxyphenyl)-5-hydroxy-6,7-(methylenebisoxy)-4H-1-benzopyran-4-one41653-81-05,4'-Dihydroxy-6,7-methylenedioxyisoflavone9-hydroxy-7-(4-hydroxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-oneCHEBI:5970CHEMBL3527329FB3FTT7LYKIriloneIrilone (isoflavone)9-hydroxy-7-(4-hydroxyphenyl)-8-pyrano[2,3-f][1,3]benzodioxolone9-hydroxy-7-(4-hydroxyphenyl)pyrano[2,3-f][1,3]benzodioxol-8-oneC10467
Cross References
Trusted external identifiers retained for this final record.
Cas
41653-81-0
Herb
HBIN030347HBIN030305
Npass
NPC285973
Tcmid
1115531321
Tcmsp
MOL003769
Sym Map
SMIT05791
Pub Chem
5281779
Tcmbank
TCMBANKIN056194TCMBANKIN058652
Etcm Ingredient
Irolone
Itcmdb Generated
ITX-INGREDIENT-32B19EE8A050ITX-INGREDIENT-5CF1D2481FE0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.82306
Jx
1.74659
Jy
1.84468
Bic
0.75788
Cic
0.63636
Phi
2.93037
Sic
0.85729
Log D
1.904
Sc 0
22
Sc 1
25
Sc 2
37
Type
Other ingredients
Alog P
2.15
Chi 0
15.2672
Chi 1
10.6479
Chi 2
9.90736
In Ch I
InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2
Mol Wt
298.25
Pmi X
76.7138
Cas Id
41653-81-0
Energy
47.97
Sc 3 C
9
Sc 3 P
53
Smiles
c12c(OC([H])([H])O1)c(O[H])c3c(OC([H])=C(c4c([H])c([H])c(O[H])c([H])c4[H])C3=O)c2[H]
Zagreb
124
Chi 3 C
1.55685
Chi 3 P
8.96944
Chi V 0
11.1986
Chi V 1
6.51415
Chi V 2
4.85747
Kappa 1
15.5232
Kappa 2
6.13586
Kappa 3
2.70558
Mol Log P
2.599900000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
74.895
Chi 3 Ch
0
Dipole X
-2.41719
Dipole Y
-9.54793
Dipole Z
-0.00085
Iac Mean
1.47721
In Ch Ikey
NUGRQNBDTZWXTP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
46.86746.86730704
Suppress
0
Tcm Name
红车轴草
Admet Bbb
-0.846
Chi V 3 C
0.56835
Chi V 3 P
3.55569
Es Sum D O
12.655
Es Sum T N
0
E Adj Equ
327.965
E Adj Mag
459.5
Hba Count
4
Hbd Count
2
Iac Total
47.2709
Jurs Rasa
0.58492
Jurs Rncg
0.16943
Jurs Rncs
8.89536
Jurs Rpcg
0.18232
Jurs Rpcs
1.45322
Jurs Rpsa
0.41507
Jurs Sasa
445.127
Jurs Tasa
260.365
Jurs Tpsa
184.762
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
80.056
Shadow Xz
44.8896
Shadow Yz
20.2587
Shadow Nu
4.64422
Tcm Name2
HONG CHE ZHOU CAO
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/4311.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
9.84914
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
19.584
Es Sum Ss O
15.807
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.3224
Kappa 2 Am
4.83906
Kappa 3 Am
2.02183
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.643
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.113
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.318
Es Sum Dss C
-0.107
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
-126.312
Jurs Dpsa 3
78.7486
Jurs Fnsa 1
0.64188
Jurs Fnsa 2
-1.36736
Jurs Fnsa 3
-0.14194
Jurs Fpsa 1
0.35811
Jurs Fpsa 2
0.39392
Jurs Fpsa 3
0.03498
Jurs Pnsa 1
285.719
Jurs Pnsa 2
-608.649
Jurs Pnsa 3
-63.1771
Jurs Ppsa 1
159.407
Jurs Ppsa 3
15.5715
Jurs Wnsa 1
127.181
Jurs Wnsa 2
-270.926
Jurs Wnsa 3
-28.1218
Jurs Wpsa 1
70.9565
Jurs Wpsa 3
6.93128
Num Pi Bonds
0
Tcm Name En
Red Clover
Admet Psa 2 D
85.722
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.016
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
2
Admet Alog P98
2.15
Admet Ext Ppb
-1.80384
Drug Likeness
0.718
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
6
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
21
Organic Count
22
Rad Of Gyration
3.88047
Shadow Xyfrac
0.66179
Shadow Xzfrac
0.83544
Shadow Yzfrac
0.77777
Strain Energy
38.27
Es Count Ss Ch2
1
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
298.048
Molecular Sasa
457.26
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.7969
Shadow Ylength
7.65768
Shadow Zlength
3.4014
Admet Bbb Level
3
Isomeric Smiles
C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O
Molecular Savol
409.999
Molecule Weight
298.26
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.32277
Admet Solubility
-3.472
Canonical Smiles
C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O
Herb Alias Names
Irilone41653-81-05,4'-Dihydroxy-6,7-methylenedioxyisoflavoneCHEBI:59709-hydroxy-7-(4-hydroxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-oneCHEMBL35273293-(4-Hydroxyphenyl)-5-hydroxy-6,7-(methylenebisoxy)-4H-1-benzopyran-4-oneIrilone (isoflavone)FB3FTT7LYK
Minimized Energy
9.7
Molecular Weight
298.050
Molecular Volume
206.82
Molecular Weight
298.247
Num Macro Chains
0
Molecular Formula
C16H10O6
Molecular Formula
C16H10O6
Molecular Formula
C16H10O6
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
132.586
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.093
Admet Ext Hepatotoxic
3.64717
Admet Unknown Alog P98
0
Molecular Surface Area
261.44
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
6
Molecular Polar Surface Area
85.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.289
Admet Ext Ppb Applicability#Md
10.0894
Fda Maximum Daily Dose (Fdamdd)
0.039
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.64295
Admet Ext Ppb Applicability#Mdpvalue
0.882137
Molecular Fractional Polar Surface Area
0.325
Admet Ext Hepatotoxic Applicability#Md
8.29093
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.190608
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.79247
Quantitative Estimate Of Drug Likeness（Qed）
0.718