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Herb: 9Ingredient: 1Target: 12Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35583
- Core Entity Id
- 42741
- Source Entity Count
- 1
- Preferred Name
- Tremetone
- Name En
- Pubchem Id
- 78673
- Smiles Canonical
- CC(=C)C1CC2=C(O1)C=CC(=C2)C(=O)C
- Molecular Formula
- C13H14O2
- Molecular Weight
- 202.2530
- Inchikey
- UVYUUQGGBNKRFU-CYBMUJFWSA-N
- Inchi
- InChI=1S/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H3/t13-/m1/s1
- Isomeric Smiles
- CC(=C)[C@H]1CC2=C(O1)C=CC(=C2)C(=O)C
- Cas Id
- 4976-25-4
- Ob Score
- 88.6930
- Mol Logp
- 2.7688
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5440
- Polar Surface Area
- 26.3000
- Molecular Volume
- 172.1800
- Alogp
- 2.7200
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tremetone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tremetone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tremetone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tremetone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tremetone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-Tremetone
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Tremetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(.+/-.)-Tremeton
Role
alias
Source
TCMBank
Preferred
No
Name
(.+/-.)-Tremetone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(2R)-2-isopropenyl-2,3-dihydrobenzofuran-5-yl]ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(2R)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Isopropenyl-5-acetyl-2,3-dihydrobenzofuran
Role
alias
Source
TCMBank
Preferred
No
Name
451MA27V7H
Role
alias
Source
HERB_v2
Preferred
No
Name
451MA27V7H
Role
alias
Source
itcmdb_public
Preferred
No
Name
4976-25-4
Role
alias
Source
TCMBank
Preferred
No
Name
4976-25-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
4976-25-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L7VGH
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_002193
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-44563
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-44563
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-44563
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-A14659197-001-01-5
Role
alias
Source
TCMBank
Preferred
No
Name
C08992
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9656
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9656
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1985317
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanone, 1-(2,3-dihydro-2-(1-methylethenyl)-5-benzofuranyl)-, (R)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanone, 1-[2,3-dihydro-2-(1-methylethenyl)-5-benzofuranyl]-
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanone,3-dihydro-2-(1-methylethenyl)-5-benzofuranyl]-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H
Role
alias
Source
TCMBank
Preferred
No
Name
Ketone, 2,3-dihydro-2-isopropenyl-5-benzofuranyl methyl (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Ketone,3-dihydro-2-isopropenyl-5-benzofuranyl methyl
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001566
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00179737-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_001975
Role
alias
Source
TCMBank
Preferred
No
Name
NP-009515
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 247531
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 247531
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 247531
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4743840
Role
alias
Source
TCMBank
Preferred
No
Name
TREMETONE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
TREMETONE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Tremeton
Role
alias
Source
HERB_v2
Preferred
No
Name
Tremeton
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-451MA27V7H
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-451MA27V7H
Role
alias
Source
itcmdb_public
Preferred
No
Name
UVYUUQGGBNKRFU-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
菊科;皱叶泽兰;荨麻叶泽兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Grindelia sp. (Asteraceae);ZHOU YE ZE LAN;Liatris sp;Grindelia sp;Ligularia sp;XUN MA YE ZE LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mist flower;White Snakeroot
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Tremetone(.+/-.)-Tremeton(.+/-.)-Tremetone1-(2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)ethanone1-[(2R)-2-isopropenyl-2,3-dihydrobenzofuran-5-yl]ethanone1-[(2R)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone2-Isopropenyl-5-acetyl-2,3-dihydrobenzofuran451MA27V7H4976-25-4AC1L7VGHACon1_002193AI3-44563BRD-A14659197-001-01-5C08992CHEBI:9656CHEMBL1985317Ethanone, 1-(2,3-dihydro-2-(1-methylethenyl)-5-benzofuranyl)-, (R)- (9CI)Ethanone, 1-[2,3-dihydro-2-(1-methylethenyl)-5-benzofuranyl]-Ethanone,3-dihydro-2-(1-methylethenyl)-5-benzofuranyl]-, (R)-InChI=1/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3HKetone, 2,3-dihydro-2-isopropenyl-5-benzofuranyl methyl (8CI)Ketone,3-dihydro-2-isopropenyl-5-benzofuranyl methylMEGxp0_001566NCGC00179737-01NCI60_001975NP-009515NSC 247531SCHEMBL4743840TREMETONE [MI]TremetonUNII-451MA27V7HUVYUUQGGBNKRFU-UHFFFAOYSA-N菊科;皱叶泽兰;荨麻叶泽兰Grindelia sp. (Asteraceae);ZHOU YE ZE LAN;Liatris sp;Grindelia sp;Ligularia sp;XUN MA YE ZE LANMist flower;White Snakeroot
Cross References
Trusted external identifiers retained for this final record.
Cas
4976-25-4
Herb
HBIN046880
Npass
NPC141252
Tcmid
21491
Tcmsp
MOL008298
Sym Map
SMIT09606SMIT17969
Pub Chem
78673
Tcmbank
TCMBANKIN018694TCMBANKIN053126
Etcm Ingredient
Tremetone
Itcmdb Generated
ITX-INGREDIENT-261D50932FE2ITX-INGREDIENT-A1306EFFF2EA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.24022
Jx
2.26035
Jy
2.32842
Bic
0.7377
Cic
0.66666
Phi
2.44769
Sic
0.82936
Log D
2.72
Sc 0
15
Sc 1
16
Sc 2
23
Alog P
2.72
Chi 0
10.9996
Chi 1
7.07538
Chi 2
6.8128
In Ch I
InChI=1S/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H3/t13-/m1/s1
Mol Wt
202.253
Pmi X
36.3577
Cas Id
4976-25-4
Energy
36.51
Sc 3 C
6
Sc 3 P
29
Smiles
CC(=C)C1CC2=C(O1)C=CC(=C2)C(=O)C
Zagreb
78
Chi 3 C
1.33333
Chi 3 P
5.27702
Chi V 0
9.04011
Chi V 1
5.03601
Chi V 2
4.03565
Kappa 1
11.4844
Kappa 2
4.47258
Kappa 3
2.39714
Mol Log P
2.768800000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
59.348
Chi 3 Ch
0
Dipole X
2.57559
Dipole Y
-0.3847
Dipole Z
0.42359
Iac Mean
1.29216
In Ch Ikey
UVYUUQGGBNKRFU-CYBMUJFWSA-N
Is Chiral
0
Ob Score
88.69388.6931337788.693134
Suppress
1
Tcm Name
菊科;皱叶泽兰;荨麻叶泽兰
Admet Bbb
0.272
Chi V 3 C
0.63384
Chi V 3 P
2.69119
Es Sum D O
11.202
Es Sum T N
0
E Adj Equ
173.925
E Adj Mag
254.084
Hba Count
2
Hbd Count
0
Iac Total
37.4728
Jurs Rasa
0.84691
Jurs Rncg
0.35104
Jurs Rncs
5.49149
Jurs Rpcg
0.45456
Jurs Rpcs
3.29364
Jurs Rpsa
0.15308
Jurs Sasa
382.147
Jurs Tasa
323.645
Jurs Tpsa
58.5018
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
60.9204
Shadow Xz
37.0596
Shadow Yz
20.785
Shadow Nu
3.05396
Tcm Name2
Grindelia sp. (Asteraceae);ZHOU YE ZE LAN;Liatris sp;Grindelia sp;Ligularia sp;XUN MA YE ZE LAN
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/8482.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.63838
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
5.692
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.1195
Kappa 2 Am
3.62816
Kappa 3 Am
1.85487
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.594
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.739
Es Sum Aas N
0
Es Sum D Ch2
3.885
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.117
Es Sum S Ch3
3.537
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-266.214
Jurs Dpsa 3
32.2992
Jurs Fnsa 1
0.84831
Jurs Fnsa 2
-0.81653
Jurs Fnsa 3
-0.07686
Jurs Fpsa 1
0.15168
Jurs Fpsa 2
0.05316
Jurs Fpsa 3
0.00766
Jurs Pnsa 1
324.181
Jurs Pnsa 2
-312.034
Jurs Pnsa 3
-29.3696
Jurs Ppsa 1
57.9663
Jurs Ppsa 3
2.92958
Jurs Wnsa 1
123.885
Jurs Wnsa 2
-119.243
Jurs Wnsa 3
-11.2235
Jurs Wpsa 1
22.1516
Jurs Wpsa 3
1.11953
Num Pi Bonds
0
Tcm Name En
Mist flower;White Snakeroot
Admet Psa 2 D
26.23
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.825
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.071
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
2.72
Admet Ext Ppb
0.892992
Drug Likeness
0.544
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
0
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
2
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
10
Organic Count
15
Rad Of Gyration
2.29338
Shadow Xyfrac
0.68298
Shadow Xzfrac
0.72864
Shadow Yzfrac
0.71164
Strain Energy
19.59
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
202.099
Molecular Sasa
383.777
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.463
Shadow Ylength
7.15699
Shadow Zlength
4.08093
Admet Bbb Level
1
Isomeric Smiles
CC(=C)[C@H]1CC2=C(O1)C=CC(=C2)C(=O)C
Molecular Savol
336.576
Molecule Weight
202.27
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.631189
Admet Solubility
-3.665
Canonical Smiles
CC(=C)C1CC2=C(O1)C=CC(=C2)C(=O)C
Herb Alias Names
Tremeton4976-25-4(-)-TremetoneUNII-451MA27V7H451MA27V7HTREMETONE [MI]NSC 247531AI3-44563CHEBI:9656
Minimized Energy
16.92
Molecular Weight
202.100
Molecular Volume
172.18
Molecular Weight
202.25
Num Macro Chains
0
Molecular Formula
C13H14O2
Molecular Formula
C13H14O2
Molecular Formula
C13H14O2
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
9606.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.051
Admet Ext Hepatotoxic
-3.88045
Admet Unknown Alog P98
0
Molecular Surface Area
218.93
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
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.129
Admet Ext Ppb Applicability#Md
12.2747
Fda Maximum Daily Dose (Fdamdd)
0.497
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.3283
Admet Ext Ppb Applicability#Mdpvalue
0.04908
Molecular Fractional Polar Surface Area
0.12
Admet Ext Hepatotoxic Applicability#Md
13.6259
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000139
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.544