Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28832
- Core Entity Id
- 35234
- Source Entity Count
- 1
- Preferred Name
- Oxypeucedanine
- Name En
- Pubchem Id
- 77519186
- Smiles Canonical
- COC1CCC2C(C1)OC=C(C2=O)OC3=CC=CC=C3
- Molecular Formula
- C16H18O4
- Molecular Weight
- 274.3160
- Inchikey
- HDEVIKJSKVDTJB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H18O4/c1-18-12-7-8-13-14(9-12)19-10-15(16(13)17)20-11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3
- Isomeric Smiles
- COC1CCC2C(C1)OC=C(C2=O)OC3=CC=CC=C3
- Cas Id
- Ob Score
- Mol Logp
- 2.6898
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8500
- Polar Surface Area
- 61.2000
- Molecular Volume
- 218.8300
- Alogp
- 2.4850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oxypeucedanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oxypeucedanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
oxypeucedanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
oxypeucedanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
oxypeucedanine
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038497
Npass
NPC147990
Tcmid
29963
Tcm Id
1020710208
Pub Chem
77519186
Tcmbank
TCMBANKIN044790
Etcm Ingredient
oxypeucedanine
Itcmdb Generated
ITX-INGREDIENT-8412FCF161E6
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.1066
Jx
1.66608
Jy
1.76711
Bic
0.82891
Cic
0.28571
Phi
2.59634
Sic
0.93495
Log D
2.485
Sc 0
21
Sc 1
24
Sc 2
37
Alog P
2.485
Chi 0
14.6125
Chi 1
10.0436
Chi 2
10.0635
In Ch I
InChI=1S/C16H18O4/c1-18-12-7-8-13-14(9-12)19-10-15(16(13)17)20-11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3
Mol Wt
274.316
Pmi X
200.009
Energy
97.54
Sc 3 C
11
Sc 3 P
48
Smiles
COC1CCC2C(C1)OC=C(C2=O)OC3=CC=CC=C3
Zagreb
122
37 Flag
37
Chi 3 C
2.22507
Chi 3 P
8.08855
Chi V 0
11.7125
Chi V 1
6.79179
Chi V 2
5.72529
C Count
16
Kappa 1
14.5833
Kappa 2
5.27392
Kappa 3
2.8125
Mol Log P
2.689800000000001
N Count
0
O Count
5
P Count
0
Sc 3 Ch
1
S Count
0
Alog P Mr
74.728
Chi 3 Ch
0.20412
Dipole X
-2.03028
Dipole Y
1.9856
Dipole Z
-0.54106
Iac Mean
1.44606
In Ch Ikey
HDEVIKJSKVDTJB-UHFFFAOYSA-N
Is Chiral
0
Admet Bbb
-0.282
Chi V 3 C
1.17316
Chi V 3 P
3.73406
Es Sum D O
11.372
Es Sum T N
0
E Adj Equ
318.662
E Adj Mag
459.5
Hba Count
5
Hbd Count
0
Iac Total
50.6123
Jurs Rasa
0.70062
Jurs Rncg
0.21486
Jurs Rncs
6.76842
Jurs Rpcg
0.29138
Jurs Rpcs
2.74473
Jurs Rpsa
0.29937
Jurs Sasa
469.525
Jurs Tasa
328.959
Jurs Tpsa
140.566
Num Atoms
21
Num Bonds
24
Num Rings
4
Shadow Xy
77.5681
Shadow Xz
44.5999
Shadow Yz
34.9094
Shadow Nu
2.41431
V Adj Equ
218.92
V Adj Mag
268.078
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/白芷/Angelica dahurica/structure/oxypeucedanine.mol2
Chi V 3 Ch
0.11785
Dipole Mag
2.89091
Es Sum Aa N
0
Es Sum Aa O
5.396
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
16.688
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7653
Kappa 2 Am
4.27119
Kappa 3 Am
2.19264
Num Hdonors
0
Num Chains
4
Num Rings3
1
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
5.135
Es Sum Aa Nh
0
Es Sum Aaa C
1.484
Es Sum Aas C
1.865
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.097
Es Sum Dss C
-0.398
Es Sum S Ch3
4.048
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-114.965
Jurs Dpsa 3
55.5588
Jurs Fnsa 1
0.62242
Jurs Fnsa 2
-1.05477
Jurs Fnsa 3
-0.09584
Jurs Fpsa 1
0.37757
Jurs Fpsa 2
0.37636
Jurs Fpsa 3
0.02249
Jurs Pnsa 1
292.245
Jurs Pnsa 2
-495.241
Jurs Pnsa 3
-44.9974
Jurs Ppsa 1
177.28
Jurs Ppsa 3
10.5614
Jurs Wnsa 1
137.216
Jurs Wnsa 2
-232.528
Jurs Wnsa 3
-21.1274
Jurs Wpsa 1
83.2375
Jurs Wpsa 3
4.95882
Num Pi Bonds
0
Admet Psa 2 D
56.645
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.449
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.074
Es Sum Sss Nh
0
Es Sum Ssss C
-0.133
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
2.485
Admet Ext Ppb
-1.04772
Drug Likeness
0.85
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
4
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
18
Organic Count
21
Rad Of Gyration
3.15162
Shadow Xyfrac
0.57682
Shadow Xzfrac
0.60767
Shadow Yzfrac
0.62675
Strain Energy
26.12
Es Count Ss Ch2
1
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
286.084
Molecular Sasa
448.693
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.3115
Shadow Ylength
10.1022
Shadow Zlength
5.51358
Admet Bbb Level
2
Isomeric Smiles
COC1CCC2C(C1)OC=C(C2=O)OC3=CC=CC=C3
Molecular Savol
397.938
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.46829
Admet Solubility
-4.278
Canonical Smiles
COC1CCC2C(C1)OC=C(C2=O)OC3=CC=CC=C3
Minimized Energy
71.42
Molecular Weight
274.120
Molecular Volume
218.83
Molecular Weight
274.31 g/mol
Num Macro Chains
0
Molecular Formula
C16H18O4
Molecular Formula
C16H18O4
Molecular Formula
C16H18O4
Num Rotatable Bonds
3
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
78.3214
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.869
Admet Ext Hepatotoxic
-0.777771
Admet Unknown Alog P98
0
Molecular Surface Area
276.78
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
61.2
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.174
Admet Ext Ppb Applicability#Md
13.0402
Fda Maximum Daily Dose (Fdamdd)
0.895
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.8016
Admet Ext Ppb Applicability#Mdpvalue
0.004886
Molecular Fractional Polar Surface Area
0.221
Admet Ext Hepatotoxic Applicability#Md
13.7928
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.850