Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10872
- Core Entity Id
- 15248
- Source Entity Count
- 1
- Preferred Name
- Anisketone
- Name En
- Pubchem Id
- 31231
- Smiles Canonical
- CC(=O)CC1=CC=C(C=C1)OC
- Molecular Formula
- C10H12O2
- Molecular Weight
- 164.2040
- Inchikey
- WFWKNGZODAOLEO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
- Isomeric Smiles
- CC(=O)CC1=CC=C(C=C1)OC
- Cas Id
- 122-84-9
- Ob Score
- 29.9530
- Mol Logp
- 1.8267
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6810
- Polar Surface Area
- 26.3000
- Molecular Volume
- 140.9700
- Alogp
- 1.5780
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anisketone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Anisketone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Anisketone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anisketone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(p-Methoxyphenyl)-2-propanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(4-Methoxyphenyl)-2-propanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(4-Methoxyphenyl)-2-propanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(4-Methoxyphenyl)-2-propanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(4-methoxyphenyl)acetone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(4-methoxyphenyl)propan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(4-methoxyphenyl)propan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-(4-methoxyphenyl)propan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(p-Anisyl)-2-propanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(p-Methoxyphenyl)-2-propanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(p-Methoxyphenyl)-2-propanone (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
122-84-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
122-84-9
Role
alias
Source
HERB_v2
Preferred
No
Name
122-84-9
Role
alias
Source
TCMBank
Preferred
No
Name
199176_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propanone, (p-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propanone, 1-(4-methoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propanone, 1-(4-methoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propanone, 1-(4-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propanone, 1-(p-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
4'-Methoxyphenyl-2-propanone
Role
alias
Source
TCMBank
Preferred
No
Name
4-08-00-00460 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methoxybenzyl methyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methoxyphenylacetone
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methoxyphenylacetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxyphenylacetone
Role
alias
Source
HERB_v2
Preferred
No
Name
64861_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-37913
Role
alias
Source
TCMBank
Preferred
No
Name
Anisalacetone
Role
alias
Source
TCMBank
Preferred
No
Name
Anisic ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Anisic ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Anisic ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anisolacetone
Role
alias
Source
TCMBank
Preferred
No
Name
Anisyl methyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Anisyl methyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Anisyl methyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 2044332
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-578-7
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2674
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 22983
Role
alias
Source
TCMBank
Preferred
No
Name
NSC46101
Role
alias
Source
TCMBank
Preferred
No
Name
ST5406450
Role
alias
Source
TCMBank
Preferred
No
Name
W267406_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01848437
Role
alias
Source
TCMBank
Preferred
No
Name
anisketone
Role
alias
Source
TCMBank
Preferred
No
Name
ghl.PD_Mitscher_leg0.658
Role
alias
Source
TCMBank
Preferred
No
Name
p-Acetonylanisole
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Acetonylanisole
Role
alias
Source
TCMBank
Preferred
No
Name
p-Acetonylanisole
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Anisylactone
Role
alias
Source
TCMBank
Preferred
No
Name
p-Methoxybenzyl methyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
p-Methoxyphenylacetone
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Methoxyphenylacetone
Role
alias
Source
TCMBank
Preferred
No
Name
p-Methoxyphenylacetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anisylacetone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
茴香;八角茴香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUI XIANG;BA JIAO HUI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
FenneI Fruit;Star Anise
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
104-20-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2-BUTANONE, 4-(4-METHOXYPHENYL)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(4-Methoxyphenyl)-2-butanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(4-Methoxyphenyl)butan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(p-Methoxyphenyl)-2-butanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxybenzylacetone
Role
alias
Source
HERB_v2
Preferred
No
Name
Anisylacetone, p-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl oxanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Raspberry ketone methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
P-Methoxybenzylactetone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
p-Methoxybenzylactetone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
P-Methoxybenzylacetone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
P-methoxybenzylacetone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
p-methoxybenzylacetone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
沉香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHEN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
anisylacetone
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Eaglewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-(4-Methoxyphenyl)-3-butanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(p-Methoxyphenyl)-3-butanone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butanone, 4-(p-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butanone, 4-(p-methoxyphenyl)- (6CI,7CI,8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
4-(4-Methoxyphenyl)-2-butanone, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
4-(4-Methoxyphenyl)-2-butanone, >=98%, FCC, FG
Role
alias
Source
TCMBank
Preferred
No
Name
4-(4-Methoxyphenyl)-2-butanone, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
4-(4-methoxy-phenyl)-butan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-(p-Methoxyphenyl)-2-butanone (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
65161_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1UCC
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q4CHA
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-2098b8
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-20279
Role
alias
Source
TCMBank
Preferred
No
Name
AK163318
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000120662
Role
alias
Source
TCMBank
Preferred
No
Name
AN-24670
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-15042
Role
alias
Source
TCMBank
Preferred
No
Name
AX8017381
Role
alias
Source
TCMBank
Preferred
No
Name
BBL027730
Role
alias
Source
TCMBank
Preferred
No
Name
BBV-46872299
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-02171
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-2171
Role
alias
Source
TCMBank
Preferred
No
Name
BG00601893
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1869592
Role
alias
Source
TCMBank
Preferred
No
Name
C-24497
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-104-20-1
Role
alias
Source
TCMBank
Preferred
No
Name
CC-16593
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3184371
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-04791
Role
alias
Source
TCMBank
Preferred
No
Name
CTK3J6024
Role
alias
Source
TCMBank
Preferred
No
Name
DB-003441
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_27166
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_47166
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_82167
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID5047166
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 203-184-2
Role
alias
Source
TCMBank
Preferred
No
Name
ENT 20,279
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA 2672
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2672
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0616645
Role
alias
Source
TCMBank
Preferred
No
Name
GVG47S4S5V
Role
alias
Source
TCMBank
Preferred
No
Name
I01-5625
Role
alias
Source
TCMBank
Preferred
No
Name
Jsp000420
Role
alias
Source
TCMBank
Preferred
No
Name
KB-34461
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000UOD
Role
alias
Source
TCMBank
Preferred
No
Name
KSC496A2J
Role
alias
Source
TCMBank
Preferred
No
Name
L571
Role
alias
Source
TCMBank
Preferred
No
Name
LS-2896
Role
alias
Source
TCMBank
Preferred
No
Name
M0756
Role
alias
Source
TCMBank
Preferred
No
Name
M19600_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-5951016256
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00008791
Role
alias
Source
TCMBank
Preferred
No
Name
Methoxybenzylacetone, p-
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-758-492
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00248312-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00248312-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00255063-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC405366
Role
alias
Source
TCMBank
Preferred
No
Name
OR13500
Role
alias
Source
TCMBank
Preferred
No
Name
PCBSXBYCASFXTM-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
RT-002825
Role
alias
Source
TCMBank
Preferred
No
Name
Rasberry ketone methyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
SBB002546
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1334
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000944748
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000944748-1
Role
alias
Source
TCMBank
Preferred
No
Name
ST092728
Role
alias
Source
TCMBank
Preferred
No
Name
ST24042959
Role
alias
Source
TCMBank
Preferred
No
Name
STL146341
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_113654
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_301165
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-GVG47S4S5V
Role
alias
Source
TCMBank
Preferred
No
Name
VF10076
Role
alias
Source
TCMBank
Preferred
No
Name
W-108822
Role
alias
Source
TCMBank
Preferred
No
Name
W267201_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZB016111
Role
alias
Source
TCMBank
Preferred
No
Name
ZERO/005545
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01235108
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1235108
Role
alias
Source
TCMBank
Preferred
No
Name
ZX-AT014618
Role
alias
Source
TCMBank
Preferred
No
Name
p-Methoxybenzylacetone
Role
alias
Source
TCMBank
Preferred
No
Name
p-Methoxyphenylbutanone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(p-Methoxyphenyl)-2-propanone1-(4-Methoxyphenyl)-2-propanone1-(4-methoxyphenyl)acetone1-(4-methoxyphenyl)propan-2-one1-(p-Anisyl)-2-propanone1-(p-Methoxyphenyl)-2-propanone1-(p-Methoxyphenyl)-2-propanone (natural)122-84-9199176_ALDRICH2-Propanone, (p-methoxyphenyl)-2-Propanone, 1-(4-methoxyphenyl)-2-Propanone, 1-(p-methoxyphenyl)-4'-Methoxyphenyl-2-propanone4-08-00-00460 (Beilstein Handbook Reference)4-Methoxybenzyl methyl ketone4-Methoxyphenylacetone64861_FLUKAAI3-37913AnisalacetoneAnisic ketoneAnisolacetoneAnisyl methyl ketoneBRN 2044332EINECS 204-578-7FEMA No. 2674InChI=1/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2HNSC 22983NSC46101ST5406450W267406_ALDRICHZINC01848437ghl.PD_Mitscher_leg0.658p-Acetonylanisolep-Anisylactonep-Methoxybenzyl methyl ketonep-MethoxyphenylacetoneAnisylacetone茴香;八角茴香HUI XIANG;BA JIAO HUI XIANGFenneI Fruit;Star Anise104-20-12-BUTANONE, 4-(4-METHOXYPHENYL)-4-(4-Methoxyphenyl)-2-butanone4-(4-Methoxyphenyl)butan-2-one4-(p-Methoxyphenyl)-2-butanone4-MethoxybenzylacetoneAnisylacetone, p-Methyl oxanoneRaspberry ketone methyl etherP-MethoxybenzylactetoneP-Methoxybenzylacetone沉香CHEN XIANGEaglewood1-(4-Methoxyphenyl)-3-butanone1-(p-Methoxyphenyl)-3-butanone2-Butanone, 4-(p-methoxyphenyl)-2-Butanone, 4-(p-methoxyphenyl)- (6CI,7CI,8CI)4-(4-Methoxyphenyl)-2-butanone, 98%4-(4-Methoxyphenyl)-2-butanone, >=98%, FCC, FG4-(4-Methoxyphenyl)-2-butanone, analytical standard4-(4-methoxy-phenyl)-butan-2-one4-(p-Methoxyphenyl)-2-butanone (natural)65161_FLUKAAC1L1UCCAC1Q4CHAACMC-2098b8AI3-20279AK163318AKOS000120662AN-24670ANW-15042AX8017381BBL027730BBV-46872299BB_NC-02171BB_NC-2171BG00601893BRN 1869592C-24497CAS-104-20-1CC-16593CHEMBL3184371CJ-04791CTK3J6024DB-003441DSSTox_CID_27166DSSTox_GSID_47166DSSTox_RID_82167DTXSID5047166EINECS 203-184-2ENT 20,279FEMA 2672FEMA No. 2672FT-0616645GVG47S4S5VI01-5625Jsp000420KB-34461KS-00000UODKSC496A2JL571LS-2896M0756M19600_ALDRICHMCULE-5951016256MFCD00008791Methoxybenzylacetone, p-MolPort-001-758-492NCGC00248312-01NCGC00248312-02NCGC00255063-01NSC405366OR13500PCBSXBYCASFXTM-UHFFFAOYSA-NRT-002825Rasberry ketone methyl etherSBB002546SCHEMBL1334SR-01000944748SR-01000944748-1ST092728ST24042959STL146341Tox21_113654Tox21_301165UNII-GVG47S4S5VVF10076W-108822W267201_ALDRICHZB016111ZERO/005545ZINC01235108ZINC1235108ZX-AT014618p-Methoxyphenylbutanone
Cross References
Trusted external identifiers retained for this final record.
Cas
122-84-9104-20-1
Herb
HBIN016184HBIN016196HBIN016192HBIN040325HBIN040326
Npass
NPC38209NPC298224
Tcmid
128913845243903152834023
Tcmsp
MOL013203MOL005561
Sym Map
SMIT13889SMIT02115SMIT07303SMIT16484SMIT19336
Tcm Id
67616756
Pub Chem
3123161007
Tcmbank
TCMBANKIN015060TCMBANKIN051157TCMBANKIN056511TCMBANKIN058954TCMBANKIN044721TCMBANKIN058961
Etcm Ingredient
P-methoxybenzylacetone
Itcmdb Generated
ITX-INGREDIENT-DBB0EB7D5DF8ITX-INGREDIENT-1DB1E677A6B4ITX-INGREDIENT-3CAEBBD67D56ITX-INGREDIENT-AAB15B04A3EF
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.75162
Jx
2.6433
Jy
2.73061
Bic
0.6879
Cic
0.83333
Phi
2.99698
Sic
0.76754
Log D
1.578
Sc 0
12
Sc 1
12
Sc 2
15
Type
Other ingredients
Alog P
1.578
Chi 0
8.97469
Chi 1
5.71954
Chi 2
4.92454
In Ch I
InChI=1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
Mol Wt
164.204
Pmi X
20.0296
Cas Id
122-84-9
Energy
16.54
Sc 3 C
3
Sc 3 P
16
Smiles
CC(=O)CC1=CC=C(C=C1)OC
Zagreb
54
37 Flag
37
Chi 3 C
0.81649
Chi 3 P
3.34841
Chi V 0
7.333
Chi V 1
3.84497
Chi V 2
2.72686
C Count
11
Kappa 1
10.0833
Kappa 2
4.88888
Kappa 3
3.51562
Mol Log P
1.8267
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
47.379
Chi 3 Ch
0
Dipole X
-2.30162
Dipole Y
-0.88107
Dipole Z
0.00045
Iac Mean
1.32501
In Ch Ikey
WFWKNGZODAOLEO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
29.95297729.9529774829.953
Suppress
0
Tcm Name
茴香;八角茴香
Admet Bbb
-0.081
Chi V 3 C
0.33023
Chi V 3 P
1.61212
Es Sum D O
10.736
Es Sum T N
0
E Adj Equ
106.313
E Adj Mag
147.207
Hba Count
2
Hbd Count
0
Iac Total
31.8003
Jurs Rasa
0.82617
Jurs Rncg
0.40165
Jurs Rncs
9.46777
Jurs Rpcg
0.47504
Jurs Rpcs
3.55684
Jurs Rpsa
0.17382
Jurs Sasa
335.318
Jurs Tasa
277.031
Jurs Tpsa
58.2875
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
50.6746
Shadow Xz
34.7727
Shadow Yz
16.1016
Shadow Nu
3.6246
Tcm Name2
HUI XIANG;BA JIAO HUI XIANG
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/496.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.46449
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
4.989
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.94216
Kappa 2 Am
4.02182
Kappa 3 Am
2.78806
Num Hdonors
0
Num Chains
3
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
7.524
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.852
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.18
Es Sum S Ch3
3.212
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-126.156
Jurs Dpsa 3
28.4857
Jurs Fnsa 1
0.68811
Jurs Fnsa 2
-0.59852
Jurs Fnsa 3
-0.07
Jurs Fpsa 1
0.31188
Jurs Fpsa 2
0.08778
Jurs Fpsa 3
0.01495
Jurs Pnsa 1
230.737
Jurs Pnsa 2
-200.692
Jurs Pnsa 3
-23.4709
Jurs Ppsa 1
104.581
Jurs Ppsa 3
5.01473
Jurs Wnsa 1
77.3704
Jurs Wnsa 2
-67.2955
Jurs Wnsa 3
-7.87024
Jurs Wpsa 1
35.0678
Jurs Wpsa 3
1.68153
Num Pi Bonds
0
Tcm Name En
FenneI Fruit;Star Anise
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
0.503
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
1.578
Admet Ext Ppb
-2.7623
Drug Likeness
0.681
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
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
6
Organic Count
12
Rad Of Gyration
2.00194
Shadow Xyfrac
0.67221
Shadow Xzfrac
0.82974
Shadow Yzfrac
0.77419
Strain Energy
15.75
Es Count Ss Ch2
1
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
164.084
Molecular Sasa
353.486
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3247
Shadow Ylength
6.11653
Shadow Zlength
3.40028
Admet Bbb Level
2
Isomeric Smiles
CC(=O)CC1=CC=C(C=C1)OC
Molecular Savol
309.631
Molecule Weight
164.22
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.58077
Admet Solubility
-2.107
Canonical Smiles
CC(=O)CC1=CC=C(C=C1)OC
Herb Alias Names
4-Methoxyphenylacetone122-84-91-(4-methoxyphenyl)propan-2-one2-Propanone, 1-(4-methoxyphenyl)-Anisyl methyl ketonep-Acetonylanisolep-Methoxyphenylacetone1-(4-Methoxyphenyl)-2-propanoneAnisic ketone
Minimized Energy
0.79
Molecular Weight
178.100
Molecular Volume
140.97
Molecular Weight
164.2
Molecule Formula
C10H12O2
Num Macro Chains
0
Molecular Formula
C11H14O2
Molecular Formula
C10H12O2
Molecular Formula
C10H12O2
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2115.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.404
Admet Ext Hepatotoxic
-4.30641
Admet Unknown Alog P98
0
Molecular Surface Area
191.14
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
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.14
Admet Ext Ppb Applicability#Md
7.95367
Fda Maximum Daily Dose (Fdamdd)
0.109
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.2585
Admet Ext Ppb Applicability#Mdpvalue
0.999991
Molecular Fractional Polar Surface Area
0.137
Admet Ext Hepatotoxic Applicability#Md
9.44235
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.300587
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.25376
Quantitative Estimate Of Drug Likeness（Qed）
0.706