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Herb: 1Ingredient: 1Target: 6Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8149
- Core Entity Id
- 12230
- Source Entity Count
- 1
- Preferred Name
- Fraxidin
- Name En
- Pubchem Id
- 3083616
- Smiles Canonical
- COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)OC
- Molecular Formula
- C11H10O5
- Molecular Weight
- 222.1960
- Inchikey
- QNFBKOHHLAWWTC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)9(13)11(7)15-2/h3-5,13H,1-2H3
- Isomeric Smiles
- COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)OC
- Cas Id
- 525-21-3
- Ob Score
- 42.2220
- 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
- 173.5500
- Alogp
- 1.6220
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7,8-dihydroxy-6-methoxy-2h-1-benzopyran-2-one,9ci; 7-me ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7,8-dihydroxy-6-methoxy-2h-1-benzopyran-2-one,9ci; 7-me ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7,8-dihydroxy-6-methoxy-2h-1-benzopyran-2-one,9ci; 7-me ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fraxidin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Fraxidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fraxidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
fraxidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
fraxidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2H-1-Benzopyran-2-one, 8-hydroxy-6,7-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 8-hydroxy-6,7-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
525-21-3
Role
alias
Source
HERB_v2
Preferred
No
Name
525-21-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Hydroxy-6,7-dimethoxy-2-benzopyrone
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Hydroxy-6,7-dimethoxy-2-benzopyrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Hydroxy-6,7-dimethoxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Hydroxy-6,7-dimethoxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-hydroxy-6,7-dimethoxy-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxy-6,7-dimethoxy-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-hydroxy-6,7-dimethoxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxy-6,7-dimethoxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81120
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81120
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2334351
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2334351
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 208-370-7
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 208-370-7
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7,8-dihydroxy-6-methoxy-2h-1-benzopyran-2-one,9ci; 7-me ether2H-1-Benzopyran-2-one, 8-hydroxy-6,7-dimethoxy-525-21-38-Hydroxy-6,7-dimethoxy-2-benzopyrone8-Hydroxy-6,7-dimethoxycoumarin8-hydroxy-6,7-dimethoxy-2H-chromen-2-one8-hydroxy-6,7-dimethoxychromen-2-oneCHEBI:81120CHEMBL2334351EINECS 208-370-7
Cross References
Trusted external identifiers retained for this final record.
Cas
525-21-3
Herb
HBIN012980HBIN026734
Npass
NPC148835
Tcmsp
MOL011742
Sym Map
SMIT12607
Tcm Id
7479
Pub Chem
3083616
Tcmbank
TCMBANKIN009705TCMBANKIN039780
Etcm Ingredient
fraxidin
Itcmdb Generated
ITX-INGREDIENT-281C2EB92C8E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.5
Jx
2.54905
Jy
2.67955
Bic
0.78485
Cic
0.5
Phi
2.87113
Sic
0.875
Log D
1.622
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)9(13)11(7)15-2/h3-5,13H,1-2H3
Mol Wt
222.196
Pmi X
73.9106
Cas Id
525-21-3
Energy
30.57
Sc 3 C
6
Sc 3 P
33
Smiles
COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)OC
Zagreb
82
37 Flag
37
Chi 3 C
1.08662
Chi 3 P
5.86776
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
0.62417
Dipole Y
0.87956
Dipole Z
0.00021
Iac Mean
1.44881
In Ch Ikey
QNFBKOHHLAWWTC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
42.22242.2221165342.222117
Suppress
0
Admet Bbb
-0.538
Chi V 3 C
0.42091
Chi V 3 P
2.5836
Es Sum D O
11.262
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
0.71359
Jurs Rncg
0.24683
Jurs Rncs
7.77569
Jurs Rpcg
0.2515
Jurs Rpcs
1.82233
Jurs Rpsa
0.2864
Jurs Sasa
380.094
Jurs Tasa
271.234
Jurs Tpsa
108.86
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
63.3111
Shadow Xz
32.7261
Shadow Yz
21.0333
Shadow Nu
3.45535
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/fraxidin.mol2
Reference
4556
Chi V 3 Ch
0
Dipole Mag
1.07853
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
9.973
Es Sum Ss O
10.164
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
1.746
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.08
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.163
Es Sum Dss C
-0.033
Es Sum S Ch3
2.95
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-29.3984
Jurs Dpsa 3
48.1393
Jurs Fnsa 1
0.53867
Jurs Fnsa 2
-0.78093
Jurs Fnsa 3
-0.10054
Jurs Fpsa 1
0.46132
Jurs Fpsa 2
0.29295
Jurs Fpsa 3
0.02611
Jurs Pnsa 1
204.746
Jurs Pnsa 2
-296.827
Jurs Pnsa 3
-38.2115
Jurs Ppsa 1
175.348
Jurs Ppsa 3
9.92777
Jurs Wnsa 1
77.823
Jurs Wnsa 2
-112.822
Jurs Wnsa 3
-14.524
Jurs Wpsa 1
66.6488
Jurs Wpsa 3
3.77349
Num Pi Bonds
0
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
0.192
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
0.365549
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
2.43643
Shadow Xyfrac
0.69491
Shadow Xzfrac
0.8192
Shadow Yzfrac
0.79772
Strain Energy
21.28
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
11.7489
Shadow Ylength
7.75446
Shadow Zlength
3.40019
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)OC
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
-2.344
Canonical Smiles
COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)OC
Minimized Energy
9.29
Molecular Weight
220.070
Molecular Volume
173.55
Molecular Weight
222.19
Molecule Formula
C11H10O8
Num Macro Chains
0
Molecular Formula
C12H12O4
Molecular Formula
C11H10O5
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
-2.124
Admet Ext Hepatotoxic
-2.08593
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)
0.553
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