Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Target: 12Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28833
- Core Entity Id
- 35235
- Source Entity Count
- 1
- Preferred Name
- Aviprin
- Name En
- Pubchem Id
- 17536
- Smiles Canonical
- CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O
- Molecular Formula
- C16H16O6
- Molecular Weight
- 304.2980
- Inchikey
- PEWFWDOPJISUOK-CYBMUJFWSA-N
- Inchi
- InChI=1S/C16H16O6/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,17,19H,8H2,1-2H3/t13-/m1/s1
- Isomeric Smiles
- CC(C)([C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O
- Cas Id
- Ob Score
- 39.9853
- Mol Logp
- 2.0498
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7170
- Polar Surface Area
- 89.1300
- Molecular Volume
- 232.8900
- Alogp
- 1.5390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aviprin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aviprin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aviprin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aviprin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oxypeucedanin Hydrate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oxypeucedanin hydrate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oxypeucedanin hydrate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oxypeucedanin hydrate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
oxypeucedaninhydrate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
白芷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BAI ZHI;Niphogeton ternata
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Angelica dahurica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Dahurian AngeIica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Dahurian Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Oxypeucedanin hydrate
Role
alias
Source
HERB_v2
Preferred
No
Name
(+/-)-Prangol
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-oxypeucedanin hydrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-oxypeucedanin hydrate
Role
alias
Source
HERB_v2
Preferred
No
Name
(s)-(?)-oxypeucedaninhydrate
Role
alias
Source
TCMBank
Preferred
No
Name
24724-52-5
Role
alias
Source
TCMBank
Preferred
No
Name
2643-85-8
Role
alias
Source
HERB_v2
Preferred
No
Name
2643-85-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(2,3-Dihydroxy-3-methylbutoxy)-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2,3-Dihydroxy-3-methylbutoxy)furo(3,2-g)chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-Furo[3,2-g][1]benzopyran-7-one, 4-(2,3-dihydroxy-3-methylbutoxy)-
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1LA8IU
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6AYA
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000447
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS003601375
Role
alias
Source
TCMBank
Preferred
No
Name
BAS 00704766
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-A22947368-001-01-7
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:69829
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69829
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1438253
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL454060
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL454060
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK0J4642
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID10333114
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2267N05
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3347D15
Role
alias
Source
TCMBank
Preferred
No
Name
Hydrated oxypeucedanin
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-8387217181
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000084
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000877013
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-761-123
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00169070-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00169070-02!4-(2,3-dihydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
NP-000248
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_033750
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_667233
Role
alias
Source
TCMBank
Preferred
No
Name
Oxypeucedanin hydrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
PEWFWDOPJISUOK-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Prangolarin hydrate
Role
alias
Source
HERB_v2
Preferred
No
Name
Prangolarin hydrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15944413
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000440613
Role
alias
Source
TCMBank
Preferred
No
Name
aviprin
Role
alias
Source
TCMBank
Preferred
No
Name
oxype-ucedanin hydrate
Role
alias
Source
TCMBank
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
hydrate oxypeucedanin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Oxypeucedanin Hydrateoxypeucedaninhydrate白芷BAI ZHIBAI ZHI;Niphogeton ternataAngelica dahuricaDahurian AngeIicaDahurian Angelica(+)-Oxypeucedanin hydrate(+/-)-Prangol(R)-oxypeucedanin hydrate(s)-(?)-oxypeucedaninhydrate24724-52-52643-85-84-(2,3-Dihydroxy-3-methylbutoxy)-7H-furo[3,2-g]chromen-7-one4-(2,3-Dihydroxy-3-methylbutoxy)furo(3,2-g)chromen-7-one4-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one7H-Furo[3,2-g][1]benzopyran-7-one, 4-(2,3-dihydroxy-3-methylbutoxy)-7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-AC1LA8IUAC1Q6AYAACon1_000447AKOS003601375BAS 00704766BRD-A22947368-001-01-7CHEBI:69829CHEMBL1438253CHEMBL454060CTK0J4642DTXSID10333114HMS2267N05HMS3347D15Hydrated oxypeucedaninMCULE-8387217181MEGxp0_000084MLS000877013MolPort-000-761-123NCGC00169070-01NCGC00169070-02!4-(2,3-dihydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-oneNP-000248Oprea1_033750Oprea1_667233PEWFWDOPJISUOK-UHFFFAOYSA-NPrangolarin hydrateSCHEMBL15944413SMR000440613oxype-ucedanin hydrate1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersinghydrate oxypeucedanin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017410HBIN038498HBIN038499HBIN044419
Npass
NPC239270NPC95472
Tcmid
20412538734077
Sym Map
SMIT14431SMIT18846
Tcm Id
1343613437134381343914633146341578915790186362052120522205236462
Pub Chem
17536483513
Tcmbank
TCMBANKIN014607TCMBANKIN035792TCMBANKIN047785TCMBANKIN056853TCMBANKIN059085TCMBANKIN034249
Etcm Ingredient
Oxypeucedanin hydrateoxypeucedaninhydratehydrate oxypeucedanin
Itcmdb Generated
ITX-INGREDIENT-169296E41419ITX-INGREDIENT-33BC11B026A2ITX-INGREDIENT-9622D9B61723ITX-INGREDIENT-981F9749D1B6ITX-INGREDIENT-9FFCC5A6BF16ITX-INGREDIENT-A324770E4516ITX-INGREDIENT-A7F1AEA5C330ITX-INGREDIENT-F101A3B2842EITX-INGREDIENT-3BEFB5499581ITX-INGREDIENT-4FA0C2955B8C
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.061484.14291
Jx
1.795161.9113
Jy
1.897182.0271
Bic
0.81980.82858
Cic
0.380640.39795
Phi
3.616974.07555
Sic
0.910760.91585
Log D
1.5391.719
Sc 0
2223
Sc 1
2425
Sc 2
3637
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
1.5391.719
Chi 0
15.905416.6125
Chi 1
10.359210.8592
Chi 2
10.44110.7945
In Ch I
InChI=1S/C16H16O6/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,17,19H,8H2,1-2H3/t13-/m1/s1
Mol Wt
304.298
Pmi X
187.626236.704237.029
Energy
43.0849.8650
Sc 3 C
11
Sc 3 P
4647
Smiles
CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)OO1c(c([H])c(oc([H])c2[H])c2c3OC([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(O[H])C([H])([H])[H])c3C([H])=C([H])C1=Oc12c(c([H])c([H])o1)c(C([H])([H])OC([H])([H])[C@@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])c(C([H])=C([H])C(=O)O3)c3c2[H]c12c(oc([H])c1[H])c([H])c3c(C([H])=C([H])C(=O)O3)c2OC([H])([H])[C@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]
Zagreb
120124
37 Flag
37
Chi 3 C
2.6004
Chi 3 P
8.138088.37966
Chi V 0
12.198612.9057
Chi V 1
6.833767.27187
Chi V 2
5.684816.03836
C Count
1617
Kappa 1
16.843817.8112
Kappa 2
6.481487.08692
Kappa 3
3.591683.9837
Mol Log P
2.0498
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
78.23883.342
Chi 3 Ch
0
Dipole X
-8.10046.055776.39362
Dipole Y
3.104263.482264.33533
Dipole Z
0.180970.208612.29755
Iac Mean
1.453761.47135
In Ch Ikey
PEWFWDOPJISUOK-CYBMUJFWSA-N
Is Chiral
0
Ob Score
39.985267
Suppress
0
Tcm Name
白芷
Admet Bbb
-1.036-1.092
Chi V 3 C
1.22311.26045
Chi V 3 P
3.509713.80728
Es Sum D O
11.35511.393
Es Sum T N
0
E Adj Equ
313.093327.965
E Adj Mag
444.235459.5
Hba Count
4
Hbd Count
1
Iac Total
55.911559.6043
Jurs Rasa
0.614720.615520.64159
Jurs Rncg
0.180660.18403
Jurs Rncs
5.497416.428176.58592
Jurs Rpcg
0.294150.32118
Jurs Rpcs
2.84182.87021
Jurs Rpsa
0.35840.384470.38527
Jurs Sasa
477.148478.944497.284
Jurs Tasa
293.696294.42319.056
Jurs Tpsa
178.227183.452184.524
Num Atoms
2223
Num Bonds
2425
Num Rings
3
Shadow Xy
79.203680.313683.3423
Shadow Xz
42.216443.049651.7325
Shadow Yz
35.151838.740739.4804
Shadow Nu
2.245292.269442.71886
Tcm Name2
BAI ZHIBAI ZHI;Niphogeton ternata
V Adj Equ
225.723238.776
V Adj Mag
268.078282.193
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/白芷/Angelica dahurica/structure/oxypeucedanin hydrate.mol2/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/白芷/Angelica dahurica/structure/oxypeucedaninhydrate.mol2/TCM_database/2003_3d_all/6550.mol2/TCM_database/2007_3d_all/02041.mol2
Reference
2, 900, 2500, 44542900
Chi V 3 Ch
0
Dipole Mag
6.807467.634359.18994
Es Sum Aa N
0
Es Sum Aa O
5.3265.381
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
19.56219.692
Es Sum Ss O
10.75310.833
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.92715.8887
Kappa 2 Am
5.330845.89966
Kappa 3 Am
2.848583.20373
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.8455.03
Es Sum Aa Nh
0
Es Sum Aaa C
1.2071.442
Es Sum Aas C
1.3681.968
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.8953.029
Es Sum Dss C
-0.438-0.472
Es Sum S Ch3
2.9933.031
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-132.096-153.02-154.333
Jurs Dpsa 3
70.190770.80671.2787
Jurs Fnsa 1
0.632810.660340.66111
Jurs Fnsa 2
-1.3579-1.39102-1.39264
Jurs Fnsa 3
-0.12094-0.12896-0.12929
Jurs Fpsa 1
0.338880.339650.36718
Jurs Fpsa 2
0.332050.334620.33538
Jurs Fpsa 3
0.019430.019530.02021
Jurs Pnsa 1
314.69315.084316.638
Jurs Pnsa 2
-663.718-666.993-675.259
Jurs Pnsa 3
-60.1366-61.5319-61.9204
Jurs Ppsa 1
162.064162.306182.594
Jurs Ppsa 3
10.05419.274099.35829
Jurs Wnsa 1
150.342151.652156.49
Jurs Wnsa 2
-316.692-319.452-335.795
Jurs Wnsa 3
-29.3598-29.6564-29.9049
Jurs Wpsa 1
77.328677.735390.8009
Jurs Wpsa 3
4.425114.482094.99975
Num Pi Bonds
0
Tcm Name En
Angelica dahuricaDahurian AngeIicaDahurian Angelica
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
89.346
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
2
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.110.17
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.005-1.07
Es Sum Sss Nh
0
Es Sum Ssss C
-1.24-1.286
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
1.5391.719
Admet Ext Ppb
-1.71493-1.82858
Drug Likeness
0.717
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
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
6
Num Fragments
1
Num Hydrogens
1618
Num Ring Bonds
15
Organic Count
2223
Rad Of Gyration
3.332353.334233.33948
Shadow Xyfrac
0.556740.558440.56606
Shadow Xzfrac
0.596950.6010.6029
Shadow Yzfrac
0.619670.62310.64039
Strain Energy
24.724.7424.88
Es Count Ss Ch2
12
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
304.095318.11
Molecular Sasa
475.949500.729
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.625912.661815.3499
Shadow Ylength
11.235611.23739.72261
Shadow Zlength
5.563415.639255.64568
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
3
Isomeric Smiles
CC(C)([C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O
Molecular Savol
421.251441.762
Num Atom Classes
2122
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.40563-7.55853
Admet Solubility
-2.635-2.855
Canonical Smiles
CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O
Herb Alias Names
Oxypeucedanin hydrate2643-85-8(+)-Oxypeucedanin hydratePrangolarin hydrateOxypeucedaninhydrate7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-(R)-oxypeucedanin hydrate4-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-oneCHEMBL454060CHEBI:69829
Minimized Energy
18.225.1625.26
Molecular Weight
304.090318.110
Molecular Volume
232.89233.92242.15
Molecular Weight
304.29 g/mol304.295318.321
Molecule Formula
C16H16O6
Num Macro Chains
0
Molecular Formula
C16H16O6C17H18O6
Molecular Formula
C16H16O6C17H18O6
Molecular Formula
C16H16O6
Num Rotatable Bonds
4
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
2223
Num Explicit Bonds
2425
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
45
Molecular Polar Sasa
143.294
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.338-3.739
Admet Ext Hepatotoxic
-0.561968-0.883
Admet Unknown Alog P98
0
Molecular Surface Area
304.15324.04
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
89.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.2860.301
Admet Ext Ppb Applicability#Md
13.005814.9337
Fda Maximum Daily Dose (Fdamdd)
0.0710.883
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.062915.7066
Admet Ext Ppb Applicability#Mdpvalue
0.00551e-06
Molecular Fractional Polar Surface Area
0.2750.293
Admet Ext Hepatotoxic Applicability#Md
13.621314.9502
Admet Ext Cyp2 D6 Applicability#Mdpvalue
00.0000232.3e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.7010.717