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Herb: 12Ingredient: 1Target: 1Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22616
- Core Entity Id
- 28323
- Source Entity Count
- 1
- Preferred Name
- Isofraxidin
- Name En
- Pubchem Id
- 5318565
- Smiles Canonical
- COc1cc2c(c(OC)c1O)CC(=O)C=C2
- Molecular Formula
- C11H10O5
- Molecular Weight
- 222.1960
- Inchikey
- HOEVRHHMDJKUMZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3
- Isomeric Smiles
- COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O
- Cas Id
- 486-21-5
- Ob Score
- 39.7457
- Mol Logp
- 1.5158
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7800
- Polar Surface Area
- 55.7600
- Molecular Volume
- 172.8700
- Alogp
- 1.6220
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isofraxidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isofraxidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isofraxidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isofraxidin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
isofraxidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
防风
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Saposhnikovia divaricata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-hydroxy-6,8-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-hydroxy-6,8-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
486-21-5
Role
alias
Source
HERB_v2
Preferred
No
Name
486-21-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,8-Dimethoxyumbelliferone
Role
alias
Source
HERB_v2
Preferred
No
Name
6,8-Dimethoxyumbelliferone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-6,8-dimethoxy-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-6,8-dimethoxy-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-6,8-dimethoxy-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-6,8-dimethoxy-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-6,8-dimethoxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-6,8-dimethoxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Coumarin, 7-hydroxy-6,8-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coumarin, 7-hydroxy-6,8-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phytodolor
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phytodolor
Role
alias
Source
HERB_v2
Preferred
No
Name
Umbelliferone, 6,8-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Umbelliferone, 6,8-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
刺五加
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CI WU JIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Manyprickle Acanthopanax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
304915F056
Role
alias
Source
TCMBank
Preferred
No
Name
486I215
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-04-00332 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
6,8-dimethoxy-7-hydroxycoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
6,8-dimethoxy-7-oxidanyl-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6,8-dimethoxy-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6,8-dimethoxy-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6,8-dimethoxy-coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
A827571
Role
alias
Source
TCMBank
Preferred
No
Name
AC-8051
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSX0O
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS348374
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000278010
Role
alias
Source
TCMBank
Preferred
No
Name
AN-8405
Role
alias
Source
TCMBank
Preferred
No
Name
Ambotz486-21-5
Role
alias
Source
TCMBank
Preferred
No
Name
BG01525210
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0202652
Role
alias
Source
TCMBank
Preferred
No
Name
C17480
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:81121
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL451518
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8E5534
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70197557
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0688350
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0698467
Role
alias
Source
TCMBank
Preferred
No
Name
HOEVRHHMDJKUMZ-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
I14-19008
Role
alias
Source
TCMBank
Preferred
No
Name
ISOFRAXIDIN B814484K143
Role
alias
Source
TCMBank
Preferred
No
Name
Isofraxidin, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
LS-39687
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-8927053707
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-882-100
Role
alias
Source
TCMBank
Preferred
No
Name
NSC324637
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100542
Role
alias
Source
TCMBank
Preferred
No
Name
SC-17017
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL3924718
Role
alias
Source
TCMBank
Preferred
No
Name
TR-017709
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-304915F056
Role
alias
Source
TCMBank
Preferred
No
Name
V1549
Role
alias
Source
TCMBank
Preferred
No
Name
W-2732
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1573299
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
防风Saposhnikovia divaricata2H-1-Benzopyran-2-one, 7-hydroxy-6,8-dimethoxy-486-21-56,8-Dimethoxyumbelliferone7-Hydroxy-6,8-dimethoxy-2H-1-benzopyran-2-one7-hydroxy-6,8-dimethoxy-2H-chromen-2-one7-hydroxy-6,8-dimethoxychromen-2-oneCoumarin, 7-hydroxy-6,8-dimethoxy-PhytodolorUmbelliferone, 6,8-dimethoxy-1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing刺五加CI WU JIAManyprickle Acanthopanax304915F056486I2155-18-04-00332 (Beilstein Handbook Reference)6,8-dimethoxy-7-hydroxycoumarin6,8-dimethoxy-7-oxidanyl-chromen-2-one7-hydroxy-6,8-dimethoxy-1-benzopyran-2-one7-hydroxy-6,8-dimethoxy-2-chromenone7-hydroxy-6,8-dimethoxy-coumarinA827571AC-8051AC1NSX0OAIDS348374AKOS000278010AN-8405Ambotz486-21-5BG01525210BRN 0202652C17480CHEBI:81121CHEMBL451518CTK8E5534DTXSID70197557FT-0688350FT-0698467HOEVRHHMDJKUMZ-UHFFFAOYSA-NI14-19008ISOFRAXIDIN B814484K143Isofraxidin, analytical standardLS-39687MCULE-8927053707MolPort-000-882-100NSC324637Q-100542SC-17017SCHEMBL3924718TR-017709UNII-304915F056V1549W-2732ZINC1573299
Cross References
Trusted external identifiers retained for this final record.
Cas
486-21-5
Herb
HBIN030748HBIN039790
Npass
NPC52086
Tcmid
11425
Tcmsp
MOL005723MOL011745
Sym Map
SMIT00314SMIT07443
Tcm Id
343318374183752021323000
Pub Chem
5318565
Tcmbank
TCMBANKIN000659TCMBANKIN057869TCMBANKIN061440
Etcm Ingredient
Isofraxidin
Itcmdb Generated
ITX-INGREDIENT-689B03E33AF2ITX-INGREDIENT-7D1D68954F7FITX-INGREDIENT-A50898A49CC8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.5
Jx
2.56651
Jy
2.69751
Bic
0.78485
Cic
0.5
Phi
2.87113
Sic
0.875
Log D
1.38
Sc 0
16
Sc 1
17
Sc 2
24
Type
Blood ingredients,Other ingredients
Alog P
1.622
Chi 0
11.7067
Chi 1
7.66823
Chi 2
6.6774
In Ch I
InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3
Mol Wt
222.196
Pmi X
97.6061
Cas Id
486-21-5
Energy
35.32
Sc 3 C
6
Sc 3 P
33
Smiles
c1(OC([H])([H])[H])c([H])c(C([H])=C([H])C(=O)C2([H])[H])c2c(OC([H])([H])[H])c1O[H]
Zagreb
82
37 Flag
37
Chi 3 C
1.08662
Chi 3 P
5.88042
Chi V 0
9.11111
Chi V 1
4.84761
Chi V 2
3.50488
C Count
12
Kappa 1
12.4567
Kappa 2
5.10416
Kappa 3
2.33976
Mol Log P
1.5158
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
59.97
Chi 3 Ch
0
Dipole X
1.00426
Dipole Y
2.79207
Dipole Z
0.00066
Iac Mean
1.44881
In Ch Ikey
HOEVRHHMDJKUMZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
39.7456862639.74568626;52.31786345
Suppress
0
Tcm Name
防风
Admet Bbb
-0.538
Chi V 3 C
0.42091
Chi V 3 P
2.58144
Es Sum D O
11.304
Es Sum T N
0
E Adj Equ
187.469
E Adj Mag
268.078
Hba Count
3
Hbd Count
1
Iac Total
40.5668
Jurs Rasa
0.68432
Jurs Rncg
0.24562
Jurs Rncs
9.84276
Jurs Rpcg
0.25139
Jurs Rpcs
1.76084
Jurs Rpsa
0.31567
Jurs Sasa
380.825
Jurs Tasa
260.607
Jurs Tpsa
120.218
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
64.0438
Shadow Xz
30.2178
Shadow Yz
26.3387
Shadow Nu
3.21037
Tcm Name2
CI WU JIA
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/防风/structure/isofraxidin.mol2
Reference
2, 5, 658, 660, 5508
Chi V 3 Ch
0
Dipole Mag
2.96719
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
9.845
Es Sum Ss O
10.149
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.0092
Kappa 2 Am
4.17271
Kappa 3 Am
1.81423
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.69
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.132
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.212
Es Sum Dss C
-0.005
Es Sum S Ch3
2.926
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-24.3321
Jurs Dpsa 3
51.7328
Jurs Fnsa 1
0.53194
Jurs Fnsa 2
-0.77137
Jurs Fnsa 3
-0.11022
Jurs Fpsa 1
0.46805
Jurs Fpsa 2
0.29734
Jurs Fpsa 3
0.02563
Jurs Pnsa 1
202.578
Jurs Pnsa 2
-293.754
Jurs Pnsa 3
-41.971
Jurs Ppsa 1
178.246
Jurs Ppsa 3
9.7618
Jurs Wnsa 1
77.1469
Jurs Wnsa 2
-111.869
Jurs Wnsa 3
-15.9836
Jurs Wpsa 1
67.8806
Jurs Wpsa 3
3.71753
Num Pi Bonds
0
Tcm Name En
Saposhnikovia divaricata
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
55.976
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
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.242
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
1
Admet Alog P98
1.622
Admet Ext Ppb
0.288859
Drug Likeness
0.78
Es Count Aa Ch
1
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
2
Es Count Dss C
1
Es Count S Ch3
2
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
12
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
2.33632
Shadow Xyfrac
0.61363
Shadow Xzfrac
0.81414
Shadow Yzfrac
0.81018
Strain Energy
25.88
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
220.074
Molecular Sasa
398.235
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.9159
Shadow Ylength
9.56107
Shadow Zlength
3.40019
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O
Molecular Savol
352.452
Molecule Weight
220.24
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.49131
Admet Solubility
-2.351
Canonical Smiles
COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O
Herb Alias Names
486-21-57-hydroxy-6,8-dimethoxychromen-2-onePhytodolor7-Hydroxy-6,8-dimethoxy-2H-1-benzopyran-2-one6,8-Dimethoxyumbelliferone2H-1-Benzopyran-2-one, 7-hydroxy-6,8-dimethoxy-7-hydroxy-6,8-dimethoxy-2H-chromen-2-oneUmbelliferone, 6,8-dimethoxy-Coumarin, 7-hydroxy-6,8-dimethoxy-
Minimized Energy
9.44
Molecular Weight
220.070
Molecular Volume
172.87
Molecular Weight
220.221
Molecule Formula
C11H10O5
Num Macro Chains
0
Molecular Formula
C12H12O4
Molecular Formula
C12H12O4
Molecular Formula
C11H10O5
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.148
Admet Ext Hepatotoxic
-3.24818
Admet Unknown Alog P98
0
Molecular Surface Area
228.16
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.228
Admet Ext Ppb Applicability#Md
10.2473
Fda Maximum Daily Dose (Fdamdd)
0.585
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.4112
Admet Ext Ppb Applicability#Mdpvalue
0.834075
Molecular Fractional Polar Surface Area
0.244
Admet Ext Hepatotoxic Applicability#Md
10.0828
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000113
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.075041
Quantitative Estimate Of Drug Likeness（Qed）
0.815