Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Reference: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36960
- Core Entity Id
- 44282
- Source Entity Count
- 1
- Preferred Name
- Yangonin
- Name En
- Pubchem Id
- 5281575
- Smiles Canonical
- COC1=CC=C(C=C1)C=CC2=CC(=CC(=O)O2)OC
- Molecular Formula
- C15H14O4
- Molecular Weight
- 258.2730
- Inchikey
- XLHIYUYCSMZCCC-VMPITWQZSA-N
- Inchi
- InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+
- Isomeric Smiles
- COC1=CC=C(C=C1)/C=C/C2=CC(=CC(=O)O2)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.8274
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8460
- Polar Surface Area
- 44.7600
- Molecular Volume
- 200.6500
- Alogp
- 2.2110
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Yangonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Yangonin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Yangonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
yangonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-4-Methoxy-6-(4-methoxystyryl)-2H-pyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-4-Methoxy-6-(4-methoxystyryl)-2H-pyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxy-6-(beta-(p-anisyl)vinyl)-alpha-pyrone
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxy-6-(beta-(p-anisyl)vinyl)-alpha-pyrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxy-6-(p-methoxystyryl)-2H-pyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxy-6-(p-methoxystyryl)-2H-pyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
500-62-9
Role
alias
Source
HERB_v2
Preferred
No
Name
500-62-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 9372
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 9372
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID4034102
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID4034102
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 212502
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 212502
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-R970U49V3C
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-R970U49V3C
Role
alias
Source
HERB_v2
Preferred
No
Name
卡瓦胡椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KA WA HU JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kava Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-4-Methoxy-6-(4-methoxystyryl)-2H-pyran-2-one4-Methoxy-6-(beta-(p-anisyl)vinyl)-alpha-pyrone4-Methoxy-6-(p-methoxystyryl)-2H-pyran-2-one4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-2-one500-62-9CCRIS 9372DTXSID4034102NSC 212502UNII-R970U49V3C卡瓦胡椒KA WA HU JIAOKava Pepper
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048590
Npass
NPC109637
Tcmid
22866
Pub Chem
5281575
Tcmbank
TCMBANKIN048179TCMBANKIN054049
Etcm Ingredient
Yangonin
Itcmdb Generated
ITX-INGREDIENT-12B14941FE10ITX-INGREDIENT-D760BABB77D4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.30055
Jx
2.03419
Jy
2.13728
Bic
0.69414
Cic
0.94736
Phi
4.41027
Sic
0.77698
Log D
2.211
Sc 0
19
Sc 1
20
Sc 2
26
Alog P
2.211
Chi 0
13.6649
Chi 1
9.20703
Chi 2
7.82492
In Ch I
InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+
Mol Wt
258.273
Pmi X
74.3531
Energy
18.34
Sc 3 C
5
Sc 3 P
31
Smiles
COC1=CC=C(C=C1)C=CC2=CC(=CC(=O)O2)OC
Zagreb
92
37 Flag
37
Chi 3 C
1.10517
Chi 3 P
6.24226
Chi V 0
10.7518
Chi V 1
5.72386
Chi V 2
3.82512
C Count
15
Kappa 1
15.39
Kappa 2
7.69526
Kappa 3
4.795
Mol Log P
2.827400000000002
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
75.01
Chi 3 Ch
0
Dipole X
-3.55892
Dipole Y
-5.52528
Dipole Z
0.0001
Iac Mean
1.41086
In Ch Ikey
XLHIYUYCSMZCCC-VMPITWQZSA-N
Is Chiral
0
Tcm Name
卡瓦胡椒
Admet Bbb
-0.168
Chi V 3 C
0.34846
Chi V 3 P
2.55462
Es Sum D O
11.267
Es Sum T N
0
E Adj Equ
222.975
E Adj Mag
296.423
Hba Count
4
Hbd Count
0
Iac Total
46.5587
Jurs Rasa
0.74247
Jurs Rncg
0.23141
Jurs Rncs
5.50448
Jurs Rpcg
0.44072
Jurs Rpcs
4.25783
Jurs Rpsa
0.25752
Jurs Sasa
463.554
Jurs Tasa
344.175
Jurs Tpsa
119.379
Num Atoms
19
Num Bonds
20
Num Rings
2
Shadow Xy
76.5658
Shadow Xz
43.003
Shadow Yz
24.3976
Shadow Nu
4.47491
Tcm Name2
KA WA HU JIAO
V Adj Equ
181.343
V Adj Mag
212.877
Mol2 Path
/TCM_database/17.温里药(11-13)/胡椒/structure/yangonin.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
6.57225
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
0
Es Sum Ss O
15.124
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.4223
Kappa 2 Am
6.24296
Kappa 3 Am
3.7238
Num Hdonors
0
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
7.545
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.774
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.508
Es Sum Dss C
0.485
Es Sum S Ch3
3.126
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-91.1201
Jurs Dpsa 3
50.2903
Jurs Fnsa 1
0.59828
Jurs Fnsa 2
-0.9032
Jurs Fnsa 3
-0.08461
Jurs Fpsa 1
0.40171
Jurs Fpsa 2
0.26711
Jurs Fpsa 3
0.02388
Jurs Pnsa 1
277.337
Jurs Pnsa 2
-418.677
Jurs Pnsa 3
-39.2198
Jurs Ppsa 1
186.217
Jurs Ppsa 3
11.0705
Jurs Wnsa 1
128.56
Jurs Wnsa 2
-194.079
Jurs Wnsa 3
-18.1805
Jurs Wpsa 1
86.3214
Jurs Wpsa 3
5.13178
Num Pi Bonds
0
Tcm Name En
Kava Pepper
Admet Psa 2 D
44.091
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
0
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
0
Admet Alog P98
2.211
Admet Ext Ppb
0.772493
Drug Likeness
0.846
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
3
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
12
Organic Count
19
Rad Of Gyration
3.54123
Shadow Xyfrac
0.55731
Shadow Xzfrac
0.83116
Shadow Yzfrac
0.79468
Strain Energy
20.14
Es Count Ss Ch2
0
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
258.089
Molecular Sasa
462.205
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.2159
Shadow Ylength
9.02898
Shadow Zlength
3.40026
Admet Bbb Level
2
Isomeric Smiles
COC1=CC=C(C=C1)/C=C/C2=CC(=CC(=O)O2)OC
Molecular Savol
409.43
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.80721
Admet Solubility
-3.127
Canonical Smiles
COC1=CC=C(C=C1)C=CC2=CC(=CC(=O)O2)OC
Herb Alias Names
500-62-94-Methoxy-6-(p-methoxystyryl)-2H-pyran-2-one4-Methoxy-6-(beta-(p-anisyl)vinyl)-alpha-pyrone4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-2-oneNSC 212502UNII-R970U49V3CCCRIS 9372DTXSID4034102(E)-4-Methoxy-6-(4-methoxystyryl)-2H-pyran-2-one
Minimized Energy
-1.8
Molecular Weight
258.090
Molecular Volume
200.65
Molecular Weight
258.27 g/mol
Num Macro Chains
0
Molecular Formula
C15H14O4
Molecular Formula
C15H14O4
Molecular Formula
C15H14O4
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
61.5827
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.784
Admet Ext Hepatotoxic
-5.93966
Admet Unknown Alog P98
0
Molecular Surface Area
271.61
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
44.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.133
Admet Ext Ppb Applicability#Md
10.618
Fda Maximum Daily Dose (Fdamdd)
0.195
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.265
Admet Ext Ppb Applicability#Mdpvalue
0.681392
Molecular Fractional Polar Surface Area
0.164
Admet Ext Hepatotoxic Applicability#Md
9.70857
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.078323
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.161279
Quantitative Estimate Of Drug Likeness（Qed）
0.846