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Herb: 11Ingredient: 1Target: 3Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22817
- Core Entity Id
- 28546
- Source Entity Count
- 1
- Preferred Name
- Isooxypeucedanin
- Name En
- Pubchem Id
- 625383
- Smiles Canonical
- CC(C)C(=O)COc1c2ccoc2cc2oc(=O)ccc12
- Molecular Formula
- C16H14O5
- Molecular Weight
- 286.2830
- Inchikey
- USLPJJIUMAKBIU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,9H,8H2,1-2H3
- Isomeric Smiles
- CC(C)C(=O)COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
- Cas Id
- 5058-15-1
- Ob Score
- Mol Logp
- 3.1431
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6890
- Polar Surface Area
- 65.7400
- Molecular Volume
- 229.4600
- Alogp
- 2.8980
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isooxypeucedanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isooxypeucedanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isooxypeucedanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isooxypeucedanin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isooxypeucedanin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
杭白芷;林白芷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HANG BAI ZHI;Niphogeton ternata;LIN BAI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Angelica ;Wild Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4-(3-Methyl-2-oxobutoxy)-7H-furo(3,2-g)(1)benzopyran-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(3-Methyl-2-oxobutoxy)-7H-furo(3,2-g)(1)benzopyran-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(3-methyl-2-oxobutoxy)furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(3-methyl-2-oxobutoxy)furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5058-15-1
Role
alias
Source
HERB_v2
Preferred
No
Name
5058-15-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-Furo(3,2-g)(1)benzopyran-7-one, 4-(3-methyl-2-oxobutoxy)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-Furo(3,2-g)(1)benzopyran-7-one, 4-(3-methyl-2-oxobutoxy)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40198596
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40198596
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISOOXYPEUCEDANINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISOOXYPEUCEDANINE
Role
alias
Source
HERB_v2
Preferred
No
Name
Iso-oxypeucedanin
Role
alias
Source
HERB_v2
Preferred
No
Name
Iso-oxypeucedanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-XW1F9H282B
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-XW1F9H282B
Role
alias
Source
HERB_v2
Preferred
No
Name
XW1F9H282B
Role
alias
Source
HERB_v2
Preferred
No
Name
XW1F9H282B
Role
alias
Source
itcmdb_public
Preferred
No
Name
isooxypeucedanine
Role
alias
Source
TCMBank
Preferred
No
Name
pabulenone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
杭白芷;林白芷HANG BAI ZHI;Niphogeton ternata;LIN BAI ZHITaiwan Angelica ;Wild Angelica4-(3-Methyl-2-oxobutoxy)-7H-furo(3,2-g)(1)benzopyran-7-one4-(3-methyl-2-oxobutoxy)furo[3,2-g]chromen-7-one5058-15-17H-Furo(3,2-g)(1)benzopyran-7-one, 4-(3-methyl-2-oxobutoxy)-DTXSID40198596ISOOXYPEUCEDANINEIso-oxypeucedaninUNII-XW1F9H282BXW1F9H282Bpabulenone
Cross References
Trusted external identifiers retained for this final record.
Cas
5058-15-1
Herb
HBIN031005HBIN031006HBIN038544
Npass
NPC60175
Tcmid
1157530076
Sym Map
SMIT24720
Tcm Id
13181183513182
Pub Chem
625383
Tcmbank
TCMBANKIN051339TCMBANKIN059131
Etcm Ingredient
Isooxypeucedanin
Itcmdb Generated
ITX-INGREDIENT-4F455BC31A19ITX-INGREDIENT-B844334A1496ITX-INGREDIENT-CF8BB8F9A500
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.82088
Jx
1.9562
Jy
2.0682
Bic
0.77124
Cic
0.57142
Phi
3.44717
Sic
0.8699
Log D
2.898
Sc 0
21
Sc 1
23
Sc 2
33
Type
Other ingredients
Alog P
2.898
Chi 0
14.9828
Chi 1
10.0586
Chi 2
9.3952
In Ch I
InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,9H,8H2,1-2H3
Mol Wt
286.283
Pmi X
226.758
Cas Id
5058-15-1
Energy
52.33
Sc 3 C
8
Sc 3 P
44
Smiles
C([H])([H])([H])C([H])(C(C([H])([H])Oc1c(C([H])=C([H])C(=O)O2)c2c([H])c(oc([H])c3[H])c13)=O)C([H])([H])[H]
Zagreb
112
Chi 3 C
1.59929
Chi 3 P
7.82008
Chi V 0
11.7125
Chi V 1
6.65609
Chi V 2
5.11403
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
3.3471
Mol Log P
3.143100000000001
Sc 3 Ch
0
Version
v2
Alog P Mr
75.765
Chi 3 Ch
0
Dipole X
0.60837
Dipole Y
3.09194
Dipole Z
-0.26224
Iac Mean
1.44606
In Ch Ikey
USLPJJIUMAKBIU-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
杭白芷;林白芷
Admet Bbb
-0.287
Chi V 3 C
0.73334
Chi V 3 P
3.31142
Es Sum D O
23.091
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
5
Hbd Count
0
Iac Total
50.6123
Jurs Rasa
0.68104
Jurs Rncg
0.20207
Jurs Rncs
1.60225
Jurs Rpcg
0.29039
Jurs Rpcs
2.80553
Jurs Rpsa
0.31895
Jurs Sasa
465.646
Jurs Tasa
317.124
Jurs Tpsa
148.522
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
82.0706
Shadow Xz
37.5491
Shadow Yz
33.6445
Shadow Nu
3.1333
Tcm Name2
HANG BAI ZHI;Niphogeton ternata;LIN BAI ZHI
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/4480.mol2
Reference
2, 660, 4156
Chi V 3 Ch
0
Dipole Mag
3.16212
Es Sum Aa N
0
Es Sum Aa O
5.333
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
10.835
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.7298
Kappa 2 Am
5.27252
Kappa 3 Am
2.52949
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
4.927
Es Sum Aa Nh
0
Es Sum Aaa C
1.288
Es Sum Aas C
1.505
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.952
Es Sum Dss C
-0.446
Es Sum S Ch3
3.641
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-114.467
Jurs Dpsa 3
57.5001
Jurs Fnsa 1
0.62291
Jurs Fnsa 2
-1.03837
Jurs Fnsa 3
-0.10143
Jurs Fpsa 1
0.37708
Jurs Fpsa 2
0.37716
Jurs Fpsa 3
0.02206
Jurs Pnsa 1
290.057
Jurs Pnsa 2
-483.509
Jurs Pnsa 3
-47.2261
Jurs Ppsa 1
175.59
Jurs Ppsa 3
10.274
Jurs Wnsa 1
135.064
Jurs Wnsa 2
-225.144
Jurs Wnsa 3
-21.9907
Jurs Wpsa 1
81.7626
Jurs Wpsa 3
4.78404
Num Pi Bonds
0
Tcm Name En
Taiwan Angelica ;Wild Angelica
Admet Psa 2 D
65.016
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.032
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.1
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
2.898
Admet Ext Ppb
-0.259042
Drug Likeness
0.689
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
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
14
Num Ring Bonds
15
Organic Count
21
Rad Of Gyration
3.28707
Shadow Xyfrac
0.58145
Shadow Xzfrac
0.74754
Shadow Yzfrac
0.74686
Strain Energy
25.52
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
286.084
Molecular Sasa
468.335
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.5453
Shadow Ylength
11.251
Shadow Zlength
4.00387
Admet Bbb Level
2
Isomeric Smiles
CC(C)C(=O)COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
Molecular Savol
416.297
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.96001
Admet Solubility
-4.292
Canonical Smiles
CC(C)C(=O)COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
Herb Alias Names
Iso-oxypeucedanin5058-15-14-(3-methyl-2-oxobutoxy)furo[3,2-g]chromen-7-oneXW1F9H282BISOOXYPEUCEDANINE7H-Furo(3,2-g)(1)benzopyran-7-one, 4-(3-methyl-2-oxobutoxy)-UNII-XW1F9H282B4-(3-Methyl-2-oxobutoxy)-7H-furo(3,2-g)(1)benzopyran-7-oneDTXSID40198596
Minimized Energy
26.81
Molecular Weight
286.080
Molecular Volume
229.46
Molecular Weight
286.279
Num Macro Chains
0
Molecular Formula
C16H14O5
Molecular Formula
C16H14O5
Molecular Formula
C16H14O5
Num Rotatable Bonds
4
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
99.1299
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.974
Admet Ext Hepatotoxic
0.025756
Admet Unknown Alog P98
0
Molecular Surface Area
282.17
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
5
Molecular Polar Surface Area
65.74
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.211
Admet Ext Ppb Applicability#Md
13.4014
Fda Maximum Daily Dose (Fdamdd)
0.127
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.8006
Admet Ext Ppb Applicability#Mdpvalue
0.001297
Molecular Fractional Polar Surface Area
0.232
Admet Ext Hepatotoxic Applicability#Md
13.3887
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4.3e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.689