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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16515
- Core Entity Id
- 21526
- Source Entity Count
- 1
- Preferred Name
- Dehydrotremetone
- Name En
- Pubchem Id
- 324281
- Smiles Canonical
- CC(=C)C1=CC2=C(O1)C=CC(=C2)C(=O)C
- Molecular Formula
- C13H12O2
- Molecular Weight
- 200.2370
- Inchikey
- DMYZBECNVZSNRN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H12O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-7H,1H2,2-3H3
- Isomeric Smiles
- CC(=C)C1=CC2=C(O1)C=CC(=C2)C(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.6685
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6920
- Polar Surface Area
- 30.2100
- Molecular Volume
- 162.9200
- Alogp
- 3.1620
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dehydrotremetone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dehydrotremetone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dehydrotremetone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dehydrotremetone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
dehydrotremetone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(2-(prop-1-en-2-yl)benzofuran-5-yl)ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(2-isopropenylbenzofuran-5-yl)ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(2-isopropenylbenzofuran-5-yl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2-isopropenylbenzofuran-5-yl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2-prop-1-en-2-yl-1-benzofuran-5-yl)ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(2-prop-1-en-2-yl-1-benzofuran-5-yl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2-prop-1-en-2-yl-1-benzofuran-5-yl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3015-20-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
3015-20-1
Role
alias
Source
HERB_v2
Preferred
No
Name
3015-20-1
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L8A7V
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L8A7V
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L8A7V
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08741
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08741
Role
alias
Source
TCMBank
Preferred
No
Name
C08741
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4371
Role
alias
Source
TCMBank
Preferred
No
Name
DEHYDROTREMETONE
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80314839
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80314839
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80314839
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001563
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001563
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001563
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 289124
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-289124
Role
alias
Source
TCMBank
Preferred
No
Name
NSC289124
Role
alias
Source
HERB_v2
Preferred
No
Name
荨麻叶泽兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIAN MA YE ZE LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
White Snakeroot
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(2-(prop-1-en-2-yl)benzofuran-5-yl)ethanone1-(2-isopropenylbenzofuran-5-yl)ethanone1-(2-prop-1-en-2-yl-1-benzofuran-5-yl)ethanone3015-20-1AC1L8A7VC08741CHEBI:4371DTXSID80314839MEGxp0_001563NSC 289124NSC-289124NSC289124荨麻叶泽兰QIAN MA YE ZE LANWhite Snakeroot
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023088
Npass
NPC78655
Tcmid
4975
Sym Map
SMIT14961
Pub Chem
324281
Tcmbank
TCMBANKIN003197TCMBANKIN055649
Etcm Ingredient
Dehydrotremetone
Itcmdb Generated
ITX-INGREDIENT-D5B490875B07ITX-INGREDIENT-CED7E8796202
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.92323
Jx
2.55825
Jy
2.63586
Bic
0.64622
Cic
0.98365
Phi
2.19427
Sic
0.74822
Log D
3.162
Sc 0
15
Sc 1
16
Sc 2
23
Type
Other ingredients
Alog P
3.162
Chi 0
10.9996
Chi 1
7.07538
Chi 2
6.8128
In Ch I
InChI=1S/C13H12O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-7H,1H2,2-3H3
Mol Wt
200.237
Pmi X
36.4382
Energy
37.3
Sc 3 C
6
Sc 3 P
29
Smiles
CC(=C)C1=CC2=C(O1)C=CC(=C2)C(=O)C
Zagreb
78
Chi 3 C
1.33333
Chi 3 P
5.27702
Chi V 0
8.833
Chi V 1
4.78131
Chi V 2
3.69977
Kappa 1
11.4844
Kappa 2
4.47258
Kappa 3
2.39714
Mol Log P
3.668500000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
59.147
Chi 3 Ch
0
Dipole X
2.16644
Dipole Y
-0.38732
Dipole Z
-0.00012
Iac Mean
1.3058
In Ch Ikey
DMYZBECNVZSNRN-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
荨麻叶泽兰
Admet Bbb
0.351
Chi V 3 C
0.56335
Chi V 3 P
2.34345
Es Sum D O
11.181
Es Sum T N
0
E Adj Equ
173.925
E Adj Mag
254.084
Hba Count
2
Hbd Count
0
Iac Total
35.2567
Jurs Rasa
0.8428
Jurs Rncg
0.34214
Jurs Rncs
5.93888
Jurs Rpcg
0.44217
Jurs Rpcs
3.31072
Jurs Rpsa
0.15719
Jurs Sasa
381.715
Jurs Tasa
321.713
Jurs Tpsa
60.0018
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
60.8546
Shadow Xz
34.7957
Shadow Yz
19.2419
Shadow Nu
3.66153
Tcm Name2
QIAN MA YE ZE LAN
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/2086.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.20079
Es Sum Aa N
0
Es Sum Aa O
5.553
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.71465
Kappa 2 Am
3.38809
Kappa 3 Am
1.70511
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
7.339
Es Sum Aa Nh
0
Es Sum Aaa C
1.735
Es Sum Aas C
1.474
Es Sum Aas N
0
Es Sum D Ch2
3.817
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.949
Es Sum S Ch3
3.448
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-317.469
Jurs Dpsa 3
31.9286
Jurs Fnsa 1
0.91584
Jurs Fnsa 2
-0.82854
Jurs Fnsa 3
-0.07686
Jurs Fpsa 1
0.08415
Jurs Fpsa 2
0.03032
Jurs Fpsa 3
0.00678
Jurs Pnsa 1
349.592
Jurs Pnsa 2
-316.264
Jurs Pnsa 3
-29.337
Jurs Ppsa 1
32.123
Jurs Ppsa 3
2.59165
Jurs Wnsa 1
133.444
Jurs Wnsa 2
-120.723
Jurs Wnsa 3
-11.1984
Jurs Wpsa 1
12.2618
Jurs Wpsa 3
0.98927
Num Pi Bonds
0
Tcm Name En
White Snakeroot
Admet Psa 2 D
29.855
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
0
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
2
Num H Donors
0
Admet Alog P98
3.163
Admet Ext Ppb
0.217099
Drug Likeness
0.692
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
2
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
12
Num Ring Bonds
10
Organic Count
15
Rad Of Gyration
2.3586
Shadow Xyfrac
0.67438
Shadow Xzfrac
0.82186
Shadow Yzfrac
0.78078
Strain Energy
18.43
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
200.084
Molecular Sasa
380.601
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4507
Shadow Ylength
7.24752
Shadow Zlength
3.40039
Admet Bbb Level
1
Isomeric Smiles
CC(=C)C1=CC2=C(O1)C=CC(=C2)C(=O)C
Molecular Savol
336.795
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.12708
Admet Solubility
-4.268
Canonical Smiles
CC(=C)C1=CC2=C(O1)C=CC(=C2)C(=O)C
Herb Alias Names
3015-20-11-(2-prop-1-en-2-yl-1-benzofuran-5-yl)ethanoneMEGxp0_001563DTXSID80314839C08741NSC289124NSC 2891241-(2-isopropenylbenzofuran-5-yl)ethanoneAC1L8A7V
Minimized Energy
18.87
Molecular Weight
200.080
Molecular Volume
162.92
Molecular Weight
200.23 g/mol
Molecule Formula
C13H12O2
Num Macro Chains
0
Molecular Formula
C13H12O2
Molecular Formula
C13H12O2
Molecular Formula
C13H12O2
Num Rotatable Bonds
2
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
60.2293
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.945
Admet Ext Hepatotoxic
0.376812
Admet Unknown Alog P98
0
Molecular Surface Area
219.91
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
2
Molecular Polar Surface Area
30.21
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.158
Admet Ext Ppb Applicability#Md
10.527
Fda Maximum Daily Dose (Fdamdd)
0.408
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.6204
Admet Ext Ppb Applicability#Mdpvalue
0.723461
Molecular Fractional Polar Surface Area
0.137
Admet Ext Hepatotoxic Applicability#Md
10.0382
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000005
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.082845
Quantitative Estimate Of Drug Likeness（Qed）
0.692