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Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34132
- Core Entity Id
- 41135
- Source Entity Count
- 1
- Preferred Name
- Suberenon
- Name En
- Pubchem Id
- 5321539
- Smiles Canonical
- COc1cc2oc(=O)ccc2cc1/C=C/C(C)=O
- Molecular Formula
- C14H12O4
- Molecular Weight
- 244.2460
- Inchikey
- GSVYFPMXLIFUDJ-ONEGZZNKSA-N
- Inchi
- InChI=1S/C14H12O4/c1-9(15)3-4-10-7-11-5-6-14(16)18-13(11)8-12(10)17-2/h3-8H,1-2H3/b4-3+
- Isomeric Smiles
- CC(=O)/C=C/C1=C(C=C2C(=C1)C=CC(=O)O2)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.4038
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6140
- Polar Surface Area
- 52.6000
- Molecular Volume
- 186.5900
- Alogp
- 2.0810
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Suberenon
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Suberenon
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Suberenon
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Suberenon
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Suberenon
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
臭草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHOU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Rue
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
35897-95-1
Role
alias
Source
HERB_v2
Preferred
No
Name
35897-95-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(trans-1-Buten-3-onyl)-7-methoxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(trans-1-Buten-3-onyl)-7-methoxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methoxy-6-(3-oxo-1-butenyl)coumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methoxy-6-(3-oxo-1-butenyl)coumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methoxy-6-[(1E)-3-oxo-1-buten-1-yl]-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methoxy-6-[(1E)-3-oxo-1-buten-1-yl]-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-methoxy-6-[(E)-3-oxobut-1-enyl]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-methoxy-6-[(E)-3-oxobut-1-enyl]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174256
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174256
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501188696
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501188696
Role
alias
Source
itcmdb_public
Preferred
No
Name
SUBERENONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
SUBERENONE
Role
alias
Source
HERB_v2
Preferred
No
Name
Subernon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Subernon
Role
alias
Source
HERB_v2
Preferred
No
Name
XNF6K5GV6B
Role
alias
Source
HERB_v2
Preferred
No
Name
XNF6K5GV6B
Role
alias
Source
itcmdb_public
Preferred
No
Name
suberenon;suberenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-Methoxy-6-(3-oxo-1-butenyl)-2H-1-benzopyran-2-one, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
7-methoxy-6-[(1E)-3-oxobut-1-en-1-yl]-2H-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-methoxy-6-[-3-oxo-1-butenyl]-2h-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT0MG
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
臭草CHOU CAOCommon Rue35897-95-16-(trans-1-Buten-3-onyl)-7-methoxycoumarin7-Methoxy-6-(3-oxo-1-butenyl)coumarin7-Methoxy-6-[(1E)-3-oxo-1-buten-1-yl]-2H-1-benzopyran-2-one7-methoxy-6-[(E)-3-oxobut-1-enyl]chromen-2-oneCHEBI:174256DTXSID501188696SUBERENONESubernonXNF6K5GV6Bsuberenon;suberenone7-Methoxy-6-(3-oxo-1-butenyl)-2H-1-benzopyran-2-one, 9CI7-methoxy-6-[(1E)-3-oxobut-1-en-1-yl]-2H-chromen-2-one7-methoxy-6-[-3-oxo-1-butenyl]-2h-1-benzopyran-2-oneAC1NT0MG
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045043HBIN045044
Npass
NPC110008
Tcmid
2042230445
Sym Map
SMIT19078
Pub Chem
5321539
Tcmbank
TCMBANKIN001656TCMBANKIN058915
Etcm Ingredient
Suberenon
Itcmdb Generated
ITX-INGREDIENT-5E71FE702156ITX-INGREDIENT-B0F46CD84AAC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.28103
Jx
2.38393
Jy
2.49313
Bic
0.69802
Cic
0.88888
Phi
3.50348
Sic
0.78683
Log D
2.081
Sc 0
18
Sc 1
19
Sc 2
26
Type
Other ingredients
Alog P
2.081
Chi 0
13.121
Chi 1
8.59655
Chi 2
7.80939
In Ch I
InChI=1S/C14H12O4/c1-9(15)3-4-10-7-11-5-6-14(16)18-13(11)8-12(10)17-2/h3-8H,1-2H3/b4-3+
Mol Wt
244.246
Pmi X
70.815
Energy
20.88
Sc 3 C
6
Sc 3 P
32
Smiles
C([H])([H])([H])C(=O)\C(=C([H])\c1c([H])c(C([H])=C([H])C(=O)O2)c2c([H])c1OC([H])([H])[H])[H]
Zagreb
90
Chi 3 C
1.36359
Chi 3 P
5.91889
Chi V 0
10.0971
Chi V 1
5.40493
Chi V 2
3.83039
Kappa 1
14.41
Kappa 2
6.43787
Kappa 3
3.75
Mol Log P
2.4038
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
68.715
Chi 3 Ch
0
Dipole X
-0.55489
Dipole Y
3.25938
Dipole Z
-0.00035
Iac Mean
1.42947
In Ch Ikey
GSVYFPMXLIFUDJ-ONEGZZNKSA-N
Is Chiral
0
Suppress
0
Tcm Name
臭草
Admet Bbb
-0.341
Chi V 3 C
0.45048
Chi V 3 P
2.46926
Es Sum D O
22.054
Es Sum T N
0
E Adj Equ
214.699
E Adj Mag
296.423
Hba Count
4
Hbd Count
0
Iac Total
42.8842
Jurs Rasa
0.69637
Jurs Rncg
0.26087
Jurs Rncs
2.292
Jurs Rpcg
0.42155
Jurs Rpcs
3.86905
Jurs Rpsa
0.30362
Jurs Sasa
431.113
Jurs Tasa
300.217
Jurs Tpsa
130.896
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
71.4753
Shadow Xz
40.652
Shadow Yz
23.4163
Shadow Nu
4.22635
Tcm Name2
CHOU CAO
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/7960.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.30628
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
10.259
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.4178
Kappa 2 Am
5.07842
Kappa 3 Am
2.81379
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
2
Es Count T N
0
Es Sum Aa Ch
3.437
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.543
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.16
Es Sum Dss C
-0.451
Es Sum S Ch3
2.996
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-120.993
Jurs Dpsa 3
46.3121
Jurs Fnsa 1
0.64032
Jurs Fnsa 2
-0.85572
Jurs Fnsa 3
-0.08826
Jurs Fpsa 1
0.35967
Jurs Fpsa 2
0.24781
Jurs Fpsa 3
0.01917
Jurs Pnsa 1
276.053
Jurs Pnsa 2
-368.911
Jurs Pnsa 3
-38.0464
Jurs Ppsa 1
155.06
Jurs Ppsa 3
8.26566
Jurs Wnsa 1
119.01
Jurs Wnsa 2
-159.042
Jurs Wnsa 3
-16.4023
Jurs Wpsa 1
66.8483
Jurs Wpsa 3
3.56343
Num Pi Bonds
0
Tcm Name En
Common Rue
Admet Psa 2 D
52.461
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
4
Num H Donors
0
Admet Alog P98
2.081
Admet Ext Ppb
-2.11415
Drug Likeness
0.614
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
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
4
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
11
Organic Count
18
Rad Of Gyration
3.09905
Shadow Xyfrac
0.57449
Shadow Xzfrac
0.83179
Shadow Yzfrac
0.79545
Strain Energy
21.69
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
244.074
Molecular Sasa
432.293
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.372
Shadow Ylength
8.65669
Shadow Zlength
3.40056
Admet Bbb Level
2
Isomeric Smiles
CC(=O)/C=C/C1=C(C=C2C(=C1)C=CC(=O)O2)OC
Molecular Savol
385.544
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.3346
Admet Solubility
-3.157
Canonical Smiles
CC(=O)C=CC1=C(C=C2C(=C1)C=CC(=O)O2)OC
Herb Alias Names
SUBERENONE35897-95-17-Methoxy-6-[(1E)-3-oxo-1-buten-1-yl]-2H-1-benzopyran-2-oneSubernonXNF6K5GV6B7-methoxy-6-[(E)-3-oxobut-1-enyl]chromen-2-oneCHEBI:174256DTXSID5011886967-Methoxy-6-(3-oxo-1-butenyl)coumarin6-(trans-1-Buten-3-onyl)-7-methoxycoumarin
Minimized Energy
-0.81
Molecular Weight
244.070
Molecular Volume
186.59
Molecular Weight
244.243
Num Macro Chains
0
Molecular Formula
C14H12O4
Molecular Formula
C14H12O4
Molecular Formula
C14H12O4
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
18
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
82.3911
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.608
Admet Ext Hepatotoxic
-2.78723
Admet Unknown Alog P98
0
Molecular Surface Area
251.62
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
52.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.19
Admet Ext Ppb Applicability#Md
9.65206
Fda Maximum Daily Dose (Fdamdd)
0.768
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.1016
Admet Ext Ppb Applicability#Mdpvalue
0.963373
Molecular Fractional Polar Surface Area
0.209
Admet Ext Hepatotoxic Applicability#Md
9.23959
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002364
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.340767
Quantitative Estimate Of Drug Likeness（Qed）
0.614