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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16628
- Core Entity Id
- 21651
- Source Entity Count
- 1
- Preferred Name
- Demethoxyyangonin
- Name En
- Pubchem Id
- 5273621
- Smiles Canonical
- COC1=CC(=O)OC(=C1)C=CC2=CC=CC=C2
- Molecular Formula
- C14H12O3
- Molecular Weight
- 228.2470
- Inchikey
- DKKJNZYHGRUXBS-BQYQJAHWSA-N
- Inchi
- InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+
- Isomeric Smiles
- COC1=CC(=O)OC(=C1)/C=C/C2=CC=CC=C2
- Cas Id
- 1952-41-6
- Ob Score
- 22.4900
- Mol Logp
- 2.8188
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8100
- Polar Surface Area
- 35.5300
- Molecular Volume
- 174.5800
- Alogp
- 2.2270
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Demethoxyyangonin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Demethoxyyangonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Demethoxyyangonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Demethoxyyangonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(E)-4-Methoxy-6-(2-phenylethenyl)-2H-pyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-4-Methoxy-6-styryl-2H-pyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-4-Methoxy-6-styryl-2H-pyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
15345-89-8
Role
alias
Source
TCMBank
Preferred
No
Name
15345-89-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
15345-89-8
Role
alias
Source
HERB_v2
Preferred
No
Name
1952-41-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
1952-41-6
Role
alias
Source
TCMBank
Preferred
No
Name
1952-41-6
Role
alias
Source
HERB_v2
Preferred
No
Name
26531-51-1
Role
alias
Source
TCMBank
Preferred
No
Name
2H-Pyran-2-one, 4-methoxy-6-(2-phenylethenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-Pyran-2-one, 4-methoxy-6-(2-phenylethenyl)-, (E)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2H-Pyran-2-one, 4-methoxy-6-[(E)-2-phenylethenyl]-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-Pyran-2-one, 4-methoxy-6-styryl-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methoxy-6-styryl-2H-pyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxy-6-styryl-2H-pyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxy-6-styryl-2H-pyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxy-6-(2-phenylethenyl)pyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxy-6-(2-phenylvinyl)-2-pyranone
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxy-6-(2-phenylvinyl)pyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxy-6-[(E)-2-phenylethenyl]pyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxy-6-[(E)-2-phenylvinyl]-2-pyranone
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxy-6-[(E)-2-phenylvinyl]-2H-pyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxy-6-[(E)-2-phenylvinyl]pyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,6-Dehydrokavain
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-Dehydrokavain
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6-Dehydrokawain
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6-Dehydrokawain
Role
alias
Source
TCMBank
Preferred
No
Name
5,6-Dehydrokawain
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS-224739
Role
alias
Source
TCMBank
Preferred
No
Name
C09925
Role
alias
Source
TCMBank
Preferred
No
Name
Desmethoxy Yangonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Desmethoxyyangonin
Role
alias
Source
HERB_v2
Preferred
No
Name
Desmethoxyyangonin
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091904-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 112161
Role
alias
Source
TCMBank
Preferred
No
Name
NSC68686
Role
alias
Source
TCMBank
Preferred
No
Name
Yangonin, demethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Yangonin, demethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
demethoxyyangonin
Role
alias
Source
TCMBank
Preferred
No
Name
云南草蔻;大草蔻;卡瓦胡椒;钓樟根皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUN NAN CAO KOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yunnan Galangal
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5,6-dehydrokawain
Role
preferred
Source
TCMBank
Preferred
Yes
Name
胡椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Piper nigrum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-4-Methoxy-6-(2-phenylethenyl)-2H-pyran-2-one(E)-4-Methoxy-6-styryl-2H-pyran-2-one15345-89-81952-41-626531-51-12H-Pyran-2-one, 4-methoxy-6-(2-phenylethenyl)-2H-Pyran-2-one, 4-methoxy-6-(2-phenylethenyl)-, (E)- (9CI)2H-Pyran-2-one, 4-methoxy-6-[(E)-2-phenylethenyl]-2H-Pyran-2-one, 4-methoxy-6-styryl-, (E)-4-Methoxy-6-styryl-2H-pyran-2-one4-methoxy-6-(2-phenylethenyl)pyran-2-one4-methoxy-6-(2-phenylvinyl)-2-pyranone4-methoxy-6-(2-phenylvinyl)pyran-2-one4-methoxy-6-[(E)-2-phenylethenyl]pyran-2-one4-methoxy-6-[(E)-2-phenylvinyl]-2-pyranone4-methoxy-6-[(E)-2-phenylvinyl]-2H-pyran-2-one4-methoxy-6-[(E)-2-phenylvinyl]pyran-2-one5,6-Dehydrokavain5,6-DehydrokawainAIDS-224739C09925Desmethoxy YangoninDesmethoxyyangoninNCGC00091904-01NSC 112161NSC68686Yangonin, demethoxy-云南草蔻;大草蔻;卡瓦胡椒;钓樟根皮YUN NAN CAO KOUYunnan Galangal胡椒Piper nigrum17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
1952-41-6
Hit
C0009
Herb
HBIN011123HBIN023232
Npass
NPC99240
Tcmid
4935
Tcmsp
MOL000245
Sym Map
SMIT02888
Tcm Id
118041180519914
Pub Chem
5273621
Tcmbank
TCMBANKIN061811TCMBANKIN051742TCMBANKIN036685
Etcm Ingredient
5,6-Dehydrokawain
Itcmdb Generated
ITX-INGREDIENT-F31EFA6EE2D8ITX-INGREDIENT-621EC91C0D2AITX-INGREDIENT-D1ADBB62F66B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.33717
Jx
2.07549
Jy
2.16593
Bic
0.71862
Cic
0.75028
Phi
3.64775
Sic
0.81644
Log D
2.227
Sc 0
17
Sc 1
18
Sc 2
23
Type
Other ingredients
Alog P
2.227
Chi 0
12.0876
Chi 1
8.27518
Chi 2
7.03396
In Ch I
InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+
Mol Wt
228.247
Pmi X
72.3503
Cas Id
1952-41-6
Energy
17.42
Sc 3 C
4
Sc 3 P
27
Smiles
COC1=CC(=O)OC(=C1)C=CC2=CC=CC=C2
Zagreb
82
37 Flag
37
Chi 3 C
0.90104
Chi 3 P
5.42332
Chi V 0
9.42089
Chi V 1
5.20081
Chi V 2
3.46265
C Count
14
Kappa 1
13.4321
Kappa 2
6.80529
Kappa 3
4.30178
Mol Log P
2.818800000000001
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
68.546
Chi 3 Ch
0
Dipole X
-3.92528
Dipole Y
-5.13367
Dipole Z
0.00011
Iac Mean
1.37255
In Ch Ikey
DKKJNZYHGRUXBS-BQYQJAHWSA-N
Is Chiral
0
Ob Score
22.4922.49002822.4900282
Suppress
0
Tcm Name
云南草蔻;大草蔻;卡瓦胡椒;钓樟根皮
Admet Bbb
-0.022
Chi V 3 C
0.28042
Chi V 3 P
2.23839
Es Sum D O
11.2
Es Sum T N
0
E Adj Equ
190.962
E Adj Mag
254.084
Hba Count
3
Hbd Count
0
Iac Total
39.804
Jurs Rasa
0.77413
Jurs Rncg
0.27081
Jurs Rncs
6.26755
Jurs Rpcg
0.53461
Jurs Rpcs
5.0358
Jurs Rpsa
0.22586
Jurs Sasa
420.258
Jurs Tasa
325.336
Jurs Tpsa
94.9222
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
68.2014
Shadow Xz
36.5812
Shadow Yz
24.3591
Shadow Nu
3.83591
Tcm Name2
YUN NAN CAO KOU
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/2068.mol2
Reference
658, 3042
Chi V 3 Ch
0
Dipole Mag
6.46237
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
10.012
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.5135
Kappa 2 Am
5.38601
Kappa 3 Am
3.24091
Num Hdonors
0
Num Chains
3
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
9.773
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.039
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.58
Es Sum Dss C
0.545
Es Sum S Ch3
1.513
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-189.359
Jurs Dpsa 3
43.5541
Jurs Fnsa 1
0.72528
Jurs Fnsa 2
-0.93475
Jurs Fnsa 3
-0.08508
Jurs Fpsa 1
0.27471
Jurs Fpsa 2
0.15058
Jurs Fpsa 3
0.01856
Jurs Pnsa 1
304.808
Jurs Pnsa 2
-392.835
Jurs Pnsa 3
-35.7521
Jurs Ppsa 1
115.45
Jurs Ppsa 3
7.80203
Jurs Wnsa 1
128.098
Jurs Wnsa 2
-165.092
Jurs Wnsa 3
-15.0251
Jurs Wpsa 1
48.5186
Jurs Wpsa 3
3.27886
Num Pi Bonds
0
Tcm Name En
Yunnan Galangal
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
35.16
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
2
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
3
Num H Donors
0
Admet Alog P98
2.227
Admet Ext Ppb
1.51033
Drug Likeness
0.81
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
1
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
3
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
12
Organic Count
17
Rad Of Gyration
3.48818
Shadow Xyfrac
0.58003
Shadow Xzfrac
0.82491
Shadow Yzfrac
0.79468
Strain Energy
18.86
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
228.079
Molecular Sasa
426.019
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0424
Shadow Ylength
9.01523
Shadow Zlength
3.40008
Level1 Name En
interior-warming medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=CC(=O)OC(=C1)/C=C/C2=CC=CC=C2
Molecular Savol
378.612
Molecule Weight
228.26
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.6842
Admet Solubility
-3.127
Canonical Smiles
COC1=CC(=O)OC(=C1)C=CC2=CC=CC=C2
Herb Alias Names
Desmethoxyyangonin5,6-Dehydrokawain15345-89-8Desmethoxy Yangonin(E)-4-Methoxy-6-styryl-2H-pyran-2-one1952-41-64-Methoxy-6-styryl-2H-pyran-2-one5,6-DehydrokavainYangonin, demethoxy-
Minimized Energy
-1.44
Molecular Weight
228.080
Molecular Volume
174.58
Molecular Weight
228.24 g/mol
Num Macro Chains
0
Molecular Formula
C14H12O3
Molecular Formula
C14H12O3
Molecular Formula
C14H12O3
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
55.5519
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.615
Admet Ext Hepatotoxic
-7.57586
Admet Unknown Alog P98
0
Molecular Surface Area
236.21
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
3
Molecular Polar Surface Area
35.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.13
Admet Ext Ppb Applicability#Md
10.3544
Fda Maximum Daily Dose (Fdamdd)
0.297
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.4441
Admet Ext Ppb Applicability#Mdpvalue
0.795417
Molecular Fractional Polar Surface Area
0.15
Admet Ext Hepatotoxic Applicability#Md
10.0541
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000105
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.079997
Quantitative Estimate Of Drug Likeness（Qed）
0.810