Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 57864
- Core Entity Id
- 100875
- Source Entity Count
- 1
- Preferred Name
- (E)-4-Phenyl-3-Buten-2-One
- Name En
- Pubchem Id
- 637759
- Smiles Canonical
- CC(=O)C=Cc1ccccc1
- Molecular Formula
- C10H10O
- Molecular Weight
- 146.1890
- Inchikey
- BWHOZHOGCMHOBV-BQYQJAHWSA-N
- Inchi
- InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
- Isomeric Smiles
- CC(=O)/C=C/C1=CC=CC=C1
- Cas Id
- 1896-62-4
- Ob Score
- 24.2287
- Mol Logp
- 2.2888
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5850
- Polar Surface Area
- 17.0700
- Molecular Volume
- 123.8200
- Alogp
- 2.0280
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(E)-4-Phenyl-3-Buten-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E)-4-Phenyl-3-buten-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(e)-4-phenyl-3-buten-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
黄苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Baikal Skullcap
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3E)-4-Phenyl-3-buten-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3E)-4-Phenylbut-3-en-2-one (Benzalacetone)
Role
alias
Source
TCMBank
Preferred
No
Name
(3E)-4-phenylbut-3-en-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)- benzylidene acetone
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-1-Buten-3-one, 1-phenyl
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-4-Phenyl-3-buten-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-4-phenylbut-3-en-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-Benzalacetone
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-Methyl Styryl Ketone
Role
alias
Source
TCMBank
Preferred
No
Name
(e)-3-buten-2-on
Role
alias
Source
TCMBank
Preferred
No
Name
1-Buten-3-one-1-phenyl
Role
alias
Source
TCMBank
Preferred
No
Name
1-Phenyl-1-buten-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
11960_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
122-57-6
Role
alias
Source
TCMBank
Preferred
No
Name
147885_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
1896-62-4
Role
alias
Source
TCMBank
Preferred
No
Name
2-07-00-00287 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Phenylvinyl methyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
241091_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
3-BUTEN,2-ONE,4-PHENYL (TRANS) BENZALACETONE
Role
alias
Source
TCMBank
Preferred
No
Name
3-BUTEN-2-ONE, 4-PHENYL-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
3-Buten-2-one, 4-phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
3-Buten-2-one, 4-phenyl-, (3E)-
Role
alias
Source
TCMBank
Preferred
No
Name
4-07-00-01003 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-PHENYL-2-BUTENONE
Role
alias
Source
TCMBank
Preferred
No
Name
4-Phenyl-(E)-3-Buten-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-Phenyl-3-buten-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-Phenyl-3-buten-2-one, 99%
Role
alias
Source
TCMBank
Preferred
No
Name
4-Phenyl-3-butene-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-Phenylbutenone
Role
alias
Source
TCMBank
Preferred
No
Name
4-phenylbut-3-en-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
A804921
Role
alias
Source
TCMBank
Preferred
No
Name
A813340
Role
alias
Source
TCMBank
Preferred
No
Name
AB1011458
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LCUWK
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00944
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-52291
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-72632
Role
alias
Source
TCMBank
Preferred
No
Name
AK107621
Role
alias
Source
TCMBank
Preferred
No
Name
AK116927
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000119902
Role
alias
Source
TCMBank
Preferred
No
Name
AN-22878
Role
alias
Source
TCMBank
Preferred
No
Name
AN-50066
Role
alias
Source
TCMBank
Preferred
No
Name
Acetocinnamone
Role
alias
Source
TCMBank
Preferred
No
Name
B03X40BMT5
Role
alias
Source
TCMBank
Preferred
No
Name
BBL012455
Role
alias
Source
TCMBank
Preferred
No
Name
BENZ
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0742046
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0742047
Role
alias
Source
TCMBank
Preferred
No
Name
BWHOZHOGCMHOBV-BQYQJAHWSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
BWHOZHOGCMHOBV-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Benzalaceton
Role
alias
Source
TCMBank
Preferred
No
Name
Benzalaceton [German]
Role
alias
Source
TCMBank
Preferred
No
Name
Benzalacetone
Role
alias
Source
TCMBank
Preferred
No
Name
Benzalacetone, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Benzilidene acetone
Role
alias
Source
TCMBank
Preferred
No
Name
Benzylidene acetone
Role
alias
Source
TCMBank
Preferred
No
Name
Benzylidene acetone (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Benzylideneacetone, >=98%, FG
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-1896-62-4
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 5319
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:217301
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:78399
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL73639
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-16027
Role
alias
Source
TCMBank
Preferred
No
Name
DB-003136
Role
alias
Source
TCMBank
Preferred
No
Name
DS-4780
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_11626
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_31626
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_78888
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID1031626
Role
alias
Source
TCMBank
Preferred
No
Name
EC 204-555-1
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-555-1
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 217-587-6
Role
alias
Source
TCMBank
Preferred
No
Name
Epitope ID:120383
Role
alias
Source
TCMBank
Preferred
No
Name
F0001-0357
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2881
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0083233
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2268K18
Role
alias
Source
TCMBank
Preferred
No
Name
I01-10159
Role
alias
Source
TCMBank
Preferred
No
Name
I01-5963
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7
Role
alias
Source
TCMBank
Preferred
No
Name
Jsp003898
Role
alias
Source
TCMBank
Preferred
No
Name
KB-47501
Role
alias
Source
TCMBank
Preferred
No
Name
KB-47903
Role
alias
Source
TCMBank
Preferred
No
Name
Ketone, methyl styryl
Role
alias
Source
TCMBank
Preferred
No
Name
LS-666
Role
alias
Source
TCMBank
Preferred
No
Name
LS-958
Role
alias
Source
TCMBank
Preferred
No
Name
METHYL STYRYL KETONE (SEE ALSO METHYL STYRYL KETONE (1896-62-4))
Role
alias
Source
TCMBank
Preferred
No
Name
METHYL TRANS-STYRYL KETONE (SEE ALSO METHYL STYRYL KETONE (122-57-6))
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00008779
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002454416
Role
alias
Source
TCMBank
Preferred
No
Name
MP-2122
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl (E)-2-Phenylethenyl Ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 2-phenylvinyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl beta-styryl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl styryl acetone
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl styryl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl trans-styryl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-779-702
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-004-288-302
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091356-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091356-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00255323-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_004369
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 5605
Role
alias
Source
TCMBank
Preferred
No
Name
P0163
Role
alias
Source
TCMBank
Preferred
No
Name
RL01029
Role
alias
Source
TCMBank
Preferred
No
Name
RP21073
Role
alias
Source
TCMBank
Preferred
No
Name
RTC-069523
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL312972
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL76632
Role
alias
Source
TCMBank
Preferred
No
Name
SMR001252234
Role
alias
Source
TCMBank
Preferred
No
Name
ST2411593
Role
alias
Source
TCMBank
Preferred
No
Name
ST51052045
Role
alias
Source
TCMBank
Preferred
No
Name
STK803195
Role
alias
Source
TCMBank
Preferred
No
Name
Styryl methyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
T5396015
Role
alias
Source
TCMBank
Preferred
No
Name
TC-069523
Role
alias
Source
TCMBank
Preferred
No
Name
TC-172858
Role
alias
Source
TCMBank
Preferred
No
Name
TPBO
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_301598
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-B03X40BMT5
Role
alias
Source
TCMBank
Preferred
No
Name
W-107746
Role
alias
Source
TCMBank
Preferred
No
Name
W-109036
Role
alias
Source
TCMBank
Preferred
No
Name
W288101_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: 1V1U1R
Role
alias
Source
TCMBank
Preferred
No
Name
Warfarin Impurity (Benzalacetone)
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01589953
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC19230125
Role
alias
Source
TCMBank
Preferred
No
Name
benzylideneacetone, (E)-isomer
Role
alias
Source
TCMBank
Preferred
No
Name
benzylideneacetone, (Z)-isomer
Role
alias
Source
TCMBank
Preferred
No
Name
fema 2881
Role
alias
Source
TCMBank
Preferred
No
Name
ghl.PD_Mitscher_leg0.147
Role
alias
Source
TCMBank
Preferred
No
Name
trans-1-Phenylbut-1-en-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
trans-4-Phenyl-3-buten-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
trans-4-Phenyl-3-buten-2-one, >=99%
Role
alias
Source
TCMBank
Preferred
No
Name
trans-4-Phenyl-3-butene-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
trans-4-Phenylbut-3-en-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Benzalacetone
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Benzylidenacetone
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Benzylideneacetone
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Phenylvinyl Methyl Ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Tpbo
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-PHENYL-3-BUTEN-2-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Phenylbut-3-en-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzylideneacetone
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄苓HUANG QINBaikal Skullcap(3E)-4-Phenyl-3-buten-2-one(3E)-4-Phenylbut-3-en-2-one (Benzalacetone)(3E)-4-phenylbut-3-en-2-one(E)- benzylidene acetone(E)-1-Buten-3-one, 1-phenyl(E)-4-phenylbut-3-en-2-one(E)-Benzalacetone(E)-Methyl Styryl Ketone(e)-3-buten-2-on1-Buten-3-one-1-phenyl1-Phenyl-1-buten-3-one11960_FLUKA122-57-6147885_ALDRICH1896-62-42-07-00-00287 (Beilstein Handbook Reference)2-Phenylvinyl methyl ketone241091_ALDRICH3-BUTEN,2-ONE,4-PHENYL (TRANS) BENZALACETONE3-BUTEN-2-ONE, 4-PHENYL-, (E)-3-Buten-2-one, 4-phenyl-3-Buten-2-one, 4-phenyl-, (3E)-4-07-00-01003 (Beilstein Handbook Reference)4-PHENYL-2-BUTENONE4-Phenyl-(E)-3-Buten-2-one4-Phenyl-3-buten-2-one4-Phenyl-3-buten-2-one, 99%4-Phenyl-3-butene-2-one4-Phenylbutenone4-phenylbut-3-en-2-oneA804921A813340AB1011458AC1LCUWKAI3-00944AI3-52291AJ-72632AK107621AK116927AKOS000119902AN-22878AN-50066AcetocinnamoneB03X40BMT5BBL012455BENZBRN 0742046BRN 0742047BWHOZHOGCMHOBV-BQYQJAHWSA-NBWHOZHOGCMHOBV-UHFFFAOYSA-NBenzalacetonBenzalaceton [German]BenzalacetoneBenzalacetone, analytical standardBenzilidene acetoneBenzylidene acetoneBenzylidene acetone (natural)Benzylideneacetone, >=98%, FGCAS-1896-62-4CCRIS 5319CHEBI:217301CHEBI:78399CHEMBL73639CJ-16027DB-003136DS-4780DSSTox_CID_11626DSSTox_GSID_31626DSSTox_RID_78888DTXSID1031626EC 204-555-1EINECS 204-555-1EINECS 217-587-6Epitope ID:120383F0001-0357FEMA No. 2881FT-0083233HMS2268K18I01-10159I01-5963InChI=1/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7Jsp003898KB-47501KB-47903Ketone, methyl styrylLS-666LS-958METHYL STYRYL KETONE (SEE ALSO METHYL STYRYL KETONE (1896-62-4))METHYL TRANS-STYRYL KETONE (SEE ALSO METHYL STYRYL KETONE (122-57-6))MFCD00008779MLS002454416MP-2122Methyl (E)-2-Phenylethenyl KetoneMethyl 2-phenylvinyl ketoneMethyl beta-styryl ketoneMethyl styryl acetoneMethyl styryl ketoneMethyl trans-styryl ketoneMolPort-001-779-702MolPort-004-288-302NCGC00091356-01NCGC00091356-02NCGC00255323-01NCI60_004369NSC 5605P0163RL01029RP21073RTC-069523SCHEMBL312972SCHEMBL76632SMR001252234ST2411593ST51052045STK803195Styryl methyl ketoneT5396015TC-069523TC-172858TPBOTox21_301598UNII-B03X40BMT5W-107746W-109036W288101_ALDRICHWLN: 1V1U1RWarfarin Impurity (Benzalacetone)ZINC01589953ZINC19230125benzylideneacetone, (E)-isomerbenzylideneacetone, (Z)-isomerfema 2881ghl.PD_Mitscher_leg0.147trans-1-Phenylbut-1-en-3-onetrans-4-Phenyl-3-buten-2-onetrans-4-Phenyl-3-buten-2-one, >=99%trans-4-Phenyl-3-butene-2-onetrans-4-Phenylbut-3-en-2-onetrans-Benzalacetonetrans-Benzylidenacetonetrans-Benzylideneacetonetrans-Phenylvinyl Methyl KetoneBenzylideneacetone
Cross References
Trusted external identifiers retained for this final record.
Cas
122-57-61896-62-4
Herb
HBIN017871HBIN024713HBIN024758HBIN046605
Npass
NPC311343
Tcmid
1708734311
Tcmsp
MOL002242
Sym Map
SMIT04524SMIT17173
Tcm Id
6349
Pub Chem
637759
Tcmbank
TCMBANKIN056930TCMBANKIN058918
Etcm Ingredient
(E)-4-Phenyl-3-buten-2-one
Itcmdb Generated
ITX-INGREDIENT-32CEA85B5DFFITX-INGREDIENT-948C173F7EF3
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.66353
Jx
2.69705
Jy
2.72983
Bic
0.66588
Cic
0.79589
Phi
2.61157
Sic
0.76993
Log D
2.028
Sc 0
11
Sc 1
11
Sc 2
13
Type
Other ingredients
Alog P
2.028
Chi 0
8.10444
Chi 1
5.28769
Chi 2
4.47523
In Ch I
InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
Mol Wt
146.189
Pmi X
18.7916
Cas Id
1896-62-4122-57-6
Energy
13.52
Sc 3 C
2
Sc 3 P
13
Smiles
CC(=O)C=CC1=CC=CC=C1c1([H])c([H])c([H])c(\C([H])=C(\C(=O)C([H])([H])[H])[H])c([H])c1[H]
Zagreb
48
Chi 3 C
0.61237
Chi 3 P
2.87701
Chi V 0
6.44969
Chi V 1
3.52549
Chi V 2
2.35466
Kappa 1
9.0909
Kappa 2
4.79289
Kappa 3
3.78698
Mol Log P
2.2888
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
46.686
Chi 3 Ch
0
Dipole X
-2.79783
Dipole Y
1.29453
Dipole Z
0.00033
Iac Mean
1.22857
In Ch Ikey
BWHOZHOGCMHOBV-BQYQJAHWSA-N
Is Chiral
0
Ob Score
24.228694
Suppress
0
Tcm Name
黄苓
Admet Bbb
0.199
Chi V 3 C
0.21407
Chi V 3 P
1.31006
Es Sum D O
10.53
Es Sum T N
0
E Adj Equ
90.8347
E Adj Mag
122.211
Hba Count
1
Hbd Count
0
Iac Total
25.8001
Jurs Rasa
0.86319
Jurs Rncg
0.42905
Jurs Rncs
18.7565
Jurs Rpcg
1
Jurs Rpcs
7.72883
Jurs Rpsa
0.1368
Jurs Sasa
319.539
Jurs Tasa
275.823
Jurs Tpsa
43.7156
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
46.9281
Shadow Xz
30.3625
Shadow Yz
15.9116
Shadow Nu
3.20203
Tcm Name2
HUANG QIN
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/6776.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
3.0828
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.73384
Kappa 2 Am
3.7145
Kappa 3 Am
2.80464
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.753
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.058
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.372
Es Sum Dss C
0.077
Es Sum S Ch3
1.541
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-304.081
Jurs Dpsa 3
25.1217
Jurs Fnsa 1
0.97581
Jurs Fnsa 2
-0.67126
Jurs Fnsa 3
-0.07494
Jurs Fpsa 1
0.02418
Jurs Fpsa 2
0.00368
Jurs Fpsa 3
0.00368
Jurs Pnsa 1
311.81
Jurs Pnsa 2
-214.492
Jurs Pnsa 3
-23.9458
Jurs Ppsa 1
7.72883
Jurs Ppsa 3
1.17593
Jurs Wnsa 1
99.6352
Jurs Wnsa 2
-68.5386
Jurs Wnsa 3
-7.6516
Jurs Wpsa 1
2.46966
Jurs Wpsa 3
0.37575
Num Pi Bonds
0
Tcm Name En
Baikal Skullcap
Admet Psa 2 D
17.3
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
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
1
Num H Donors
0
Admet Alog P98
2.028
Admet Ext Ppb
0.820746
Drug Likeness
0.585
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
2
Es Count Dss C
1
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
1
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
2.25772
Shadow Xyfrac
0.71143
Shadow Xzfrac
0.8202
Shadow Yzfrac
0.7724
Strain Energy
14.71
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
146.073
Molecular Sasa
335.62
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.8873
Shadow Ylength
6.05863
Shadow Zlength
3.40012
Admet Bbb Level
1
Isomeric Smiles
CC(=O)/C=C/C1=CC=CC=C1
Molecular Savol
297.038
Molecule Weight
146.2
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.76579
Admet Solubility
-2.481
Canonical Smiles
CC(=O)C=CC1=CC=CC=C1
Herb Alias Names
BenzylideneacetoneBenzalacetone1896-62-4122-57-6(E)-4-phenylbut-3-en-2-one4-Phenylbut-3-en-2-oneMethyl styryl ketone4-PHENYL-3-BUTEN-2-ONEAcetocinnamonetrans-4-Phenyl-3-buten-2-one
Minimized Energy
-1.19
Molecular Weight
146.070
Molecular Volume
123.82
Molecular Weight
146.186146.19 g/mol
Num Macro Chains
0
Molecular Formula
C10H10O
Molecular Formula
C10H10O
Molecular Formula
C10H10O
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.84
Admet Ext Hepatotoxic
-8.24749
Admet Unknown Alog P98
0
Molecular Surface Area
168.53
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
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.129
Admet Ext Ppb Applicability#Md
9.58576
Fda Maximum Daily Dose (Fdamdd)
0.045
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.82
Admet Ext Ppb Applicability#Mdpvalue
0.970234
Molecular Fractional Polar Surface Area
0.101
Admet Ext Hepatotoxic Applicability#Md
8.27308
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.030748
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.799218
Quantitative Estimate Of Drug Likeness（Qed）
0.585