Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Reference: 2Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37248
- Core Entity Id
- 44608
- Source Entity Count
- 1
- Preferred Name
- Zingerone
- Name En
- Pubchem Id
- 31211
- Smiles Canonical
- CC(C)=CC(=O)C[C@@H](C)[C@H]1CC=C(C)CC1
- Molecular Formula
- C11H14O3
- Molecular Weight
- 194.2300
- Inchikey
- OJYLAHXKWMRDGS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3
- Isomeric Smiles
- CC(=O)CCC1=CC(=C(C=C1)O)OC
- Cas Id
- 122-48-5
- Ob Score
- 25.2255
- Mol Logp
- 1.9224
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7960
- Polar Surface Area
- 17.0700
- Molecular Volume
- 162.2300
- Alogp
- 1.7920
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Zingerone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Zingerone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Zingerone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zingerone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Zingerone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Zingiberone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Zingiberone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zingiberone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Zingiberone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Zingiberone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
vanillylacetone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
生姜;干姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
高良姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Alpinia officinarum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Common Ginger Dried Rhizome
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4-Hydroxy-3-methoxyphenyl)ethyl methyl ketone
Role
alias
Source
SymMap_v2
Preferred
No
Name
(4-Hydroxy-3-methoxyphenyl)ethyl methyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
(O)-Paradol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(O)-Paradol
Role
alias
Source
TCMBank
Preferred
No
Name
122-48-5
Role
alias
Source
HERB_v2
Preferred
No
Name
122-48-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
122-48-5
Role
alias
Source
TCMBank
Preferred
No
Name
122-48-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-Hydroxy-3-methoxyphenyl)ethyl methyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(4-Hydroxy-3-methoxyphenyl)ethyl methyl ketone
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Butanone, 4-(4-hydroxy-3-methoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butanone, 4-(4-hydroxy-3-methoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butanone, 4-(4-hydroxy-3-methoxyphenyl)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Butanone, 4-(4-hydroxy-3-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-methyl-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methoxy-4-hydroxybenzylacetone
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methoxy-4-hydroxybenzylacetone
Role
alias
Source
SymMap_v2
Preferred
No
Name
4(4-Hydroxy-3-methoxyphenyl)-2-butanone
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3-Methoxy-4-hydroxyphenyl)-2-butanone
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-(3-Methoxy-4-hydroxyphenyl)-2-butanone
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3-methoxy-4-hydroxyphenyl)butan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3-methoxy-4-hydroxyphenyl)butan-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-(4-Hydroxy-3-methoxyphenyl)-2-butanone
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-(4-Hydroxy-3-methoxyphenyl)-2-butanone
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(4-Hydroxy-3-methoxyphenyl)-2-butanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(4-Hydroxy-3-methoxyphenyl)-2-butanone, 9CI, 8CI
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-(4-Hydroxy-3-methoxyphenyl)-2-butanone, 9CI, 8CI
Role
alias
Source
TCMBank
Preferred
No
Name
4-(4-Hydroxy-3-methoxyphenyl)butan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(4-Hydroxy-3-methoxyphenyl)butan-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-(4-Hydroxy-3-methoxyphenyl)butan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(4-hydroxy-3-methoxy-phenyl)-butan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-08-00-01866 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-08-00-01866 (Beilstein Handbook Reference)
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Hydroxy-3-methoxybenzylacetone
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-3-methoxybenzylacetone
Role
alias
Source
SymMap_v2
Preferred
No
Name
4MMW850892
Role
alias
Source
TCMBank
Preferred
No
Name
4MMW850892
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L1L5D
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1L5D
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NST18
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1CUL7
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACMC-1CUL7
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-31837
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-31837
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK164347
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK164347
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS009462778
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS009462778
Role
alias
Source
TCMBank
Preferred
No
Name
AN-22874
Role
alias
Source
TCMBank
Preferred
No
Name
AN-22874
Role
alias
Source
SymMap_v2
Preferred
No
Name
ANW-17986
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-17986
Role
alias
Source
SymMap_v2
Preferred
No
Name
BBV-39691534
Role
alias
Source
SymMap_v2
Preferred
No
Name
BBV-39691534
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-01538
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-01538
Role
alias
Source
SymMap_v2
Preferred
No
Name
BB_NC-1538
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-1538
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM50304073
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM50304073
Role
alias
Source
TCMBank
Preferred
No
Name
BG00602992
Role
alias
Source
TCMBank
Preferred
No
Name
BG00602992
Role
alias
Source
SymMap_v2
Preferred
No
Name
BG01510593
Role
alias
Source
SymMap_v2
Preferred
No
Name
BG01510593
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 2051099
Role
alias
Source
SymMap_v2
Preferred
No
Name
BRN 2051099
Role
alias
Source
TCMBank
Preferred
No
Name
C-08715
Role
alias
Source
SymMap_v2
Preferred
No
Name
C-08715
Role
alias
Source
TCMBank
Preferred
No
Name
C17497
Role
alias
Source
TCMBank
Preferred
No
Name
C17497
Role
alias
Source
SymMap_v2
Preferred
No
Name
CAS-122-48-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
CAS-122-48-5
Role
alias
Source
TCMBank
Preferred
No
Name
CC-16576
Role
alias
Source
SymMap_v2
Preferred
No
Name
CC-16576
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-208511
Role
alias
Source
SymMap_v2
Preferred
No
Name
CCG-208511
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 2036
Role
alias
Source
SymMap_v2
Preferred
No
Name
CCRIS 2036
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:68657
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:68657
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL25894
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL25894
Role
alias
Source
TCMBank
Preferred
No
Name
CTK3J0216
Role
alias
Source
TCMBank
Preferred
No
Name
CTK3J0216
Role
alias
Source
SymMap_v2
Preferred
No
Name
DB-003808
Role
alias
Source
TCMBank
Preferred
No
Name
DB-003808
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_CID_27420
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_27420
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_GSID_47420
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_GSID_47420
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_82334
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_RID_82334
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID8047420
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID8047420
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-548-3
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-548-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
FEMA 3124
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA 3124
Role
alias
Source
SymMap_v2
Preferred
No
Name
FEMA No. 3124
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3124
Role
alias
Source
SymMap_v2
Preferred
No
Name
FT-0616634
Role
alias
Source
SymMap_v2
Preferred
No
Name
FT-0616634
Role
alias
Source
TCMBank
Preferred
No
Name
Gingerone
Role
alias
Source
HERB_v2
Preferred
No
Name
Gingerone
Role
alias
Source
SymMap_v2
Preferred
No
Name
Gingerone
Role
alias
Source
TCMBank
Preferred
No
Name
Gingerone
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS3651E22
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3651E22
Role
alias
Source
SymMap_v2
Preferred
No
Name
HSDB 1064
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 1064
Role
alias
Source
SymMap_v2
Preferred
No
Name
I14-44796
Role
alias
Source
SymMap_v2
Preferred
No
Name
I14-44796
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H
Role
alias
Source
SymMap_v2
Preferred
No
Name
KS-00000C4E
Role
alias
Source
SymMap_v2
Preferred
No
Name
KS-00000C4E
Role
alias
Source
TCMBank
Preferred
No
Name
LS-2368
Role
alias
Source
TCMBank
Preferred
No
Name
LS-2368
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-3189604755
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-3189604755
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00048232
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00048232
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-002-507-485
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-002-507-485
Role
alias
Source
TCMBank
Preferred
No
Name
N2452
Role
alias
Source
SymMap_v2
Preferred
No
Name
N2452
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00256663-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00256663-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC 15335
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC-15335
Role
alias
Source
TCMBank
Preferred
No
Name
OJYLAHXKWMRDGS-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
OJYLAHXKWMRDGS-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
RP03961
Role
alias
Source
TCMBank
Preferred
No
Name
RP03961
Role
alias
Source
SymMap_v2
Preferred
No
Name
RTR-003598
Role
alias
Source
SymMap_v2
Preferred
No
Name
RTR-003598
Role
alias
Source
TCMBank
Preferred
No
Name
SBB071427
Role
alias
Source
SymMap_v2
Preferred
No
Name
SBB071427
Role
alias
Source
TCMBank
Preferred
No
Name
SC-19804
Role
alias
Source
SymMap_v2
Preferred
No
Name
SC-19804
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL119051
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL119051
Role
alias
Source
SymMap_v2
Preferred
No
Name
SR-05000013705
Role
alias
Source
SymMap_v2
Preferred
No
Name
SR-05000013705
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000013705-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
SR-05000013705-1
Role
alias
Source
TCMBank
Preferred
No
Name
ST092341
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST092341
Role
alias
Source
TCMBank
Preferred
No
Name
ST5407498
Role
alias
Source
TCMBank
Preferred
No
Name
TR-003598
Role
alias
Source
TCMBank
Preferred
No
Name
TR-003598
Role
alias
Source
SymMap_v2
Preferred
No
Name
TRA0006997
Role
alias
Source
SymMap_v2
Preferred
No
Name
TRA0006997
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_302493
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tox21_302493
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-4MMW850892
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-4MMW850892
Role
alias
Source
TCMBank
Preferred
No
Name
Vanillyl acetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vanillyl acetone
Role
alias
Source
TCMBank
Preferred
No
Name
Vanillylacetone
Role
alias
Source
SymMap_v2
Preferred
No
Name
Vanillylacetone
Role
alias
Source
HERB_v2
Preferred
No
Name
Vanillylacetone, >=96%, FG
Role
alias
Source
TCMBank
Preferred
No
Name
Vanillylacetone, >=96%, FG
Role
alias
Source
SymMap_v2
Preferred
No
Name
Vanillylacetone, >=98%, natural, FG
Role
alias
Source
TCMBank
Preferred
No
Name
Vanillylacetone, >=98%, natural, FG
Role
alias
Source
SymMap_v2
Preferred
No
Name
W-108429
Role
alias
Source
SymMap_v2
Preferred
No
Name
W-108429
Role
alias
Source
TCMBank
Preferred
No
Name
W312401_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
Y0213
Role
alias
Source
SymMap_v2
Preferred
No
Name
Y0213
Role
alias
Source
TCMBank
Preferred
No
Name
ZB014305
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZB014305
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00526834
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC526834
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC526834
Role
alias
Source
TCMBank
Preferred
No
Name
ZINGERONE
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINGERONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINGERONE
Role
alias
Source
TCMBank
Preferred
No
Name
ZINGERONE
Role
alias
Source
SymMap_v2
Preferred
No
Name
Zincbacitracin
Role
alias
Source
TCMBank
Preferred
No
Name
Zincbacitracin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Zingerone, analytical reference material
Role
alias
Source
SymMap_v2
Preferred
No
Name
Zingerone, analytical reference material
Role
alias
Source
TCMBank
Preferred
No
Name
Zingherone
Role
alias
Source
TCMBank
Preferred
No
Name
Zingherone
Role
alias
Source
HERB_v2
Preferred
No
Name
Zingherone
Role
alias
Source
SymMap_v2
Preferred
No
Name
Zingherone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zingiberone
Role
alias
Source
TCMBank
Preferred
No
Name
Zingiberone
Role
alias
Source
HERB_v2
Preferred
No
Name
Zingiberone
Role
alias
Source
SymMap_v2
Preferred
No
Name
Zingiberone
Role
alias
Source
itcmdb_public
Preferred
No
Name
[0]-Paradol
Role
alias
Source
TCMBank
Preferred
No
Name
[0]-Paradol
Role
alias
Source
SymMap_v2
Preferred
No
Name
s2371
Role
alias
Source
SymMap_v2
Preferred
No
Name
s2371
Role
alias
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Zingiberonevanillylacetone生姜;干姜高良姜GAN JIANGAlpinia officinarumCommon Ginger Dried Rhizome(4-Hydroxy-3-methoxyphenyl)ethyl methyl ketone(O)-Paradol122-48-52-(4-Hydroxy-3-methoxyphenyl)ethyl methyl ketone2-Butanone, 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one3-Methoxy-4-hydroxybenzylacetone4(4-Hydroxy-3-methoxyphenyl)-2-butanone4-(3-Methoxy-4-hydroxyphenyl)-2-butanone4-(3-methoxy-4-hydroxyphenyl)butan-2-one4-(4-Hydroxy-3-methoxyphenyl)-2-butanone4-(4-Hydroxy-3-methoxyphenyl)-2-butanone, 9CI, 8CI4-(4-Hydroxy-3-methoxyphenyl)butan-2-one4-(4-hydroxy-3-methoxy-phenyl)-butan-2-one4-08-00-01866 (Beilstein Handbook Reference)4-Hydroxy-3-methoxybenzylacetone4MMW850892AC1L1L5DAC1NST18ACMC-1CUL7AI3-31837AK164347AKOS009462778AN-22874ANW-17986BBV-39691534BB_NC-01538BB_NC-1538BDBM50304073BG00602992BG01510593BRN 2051099C-08715C17497CAS-122-48-5CC-16576CCG-208511CCRIS 2036CHEBI:68657CHEMBL25894CTK3J0216DB-003808DSSTox_CID_27420DSSTox_GSID_47420DSSTox_RID_82334DTXSID8047420EINECS 204-548-3FEMA 3124FEMA No. 3124FT-0616634GingeroneHMS3651E22HSDB 1064I14-44796InChI=1/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2HKS-00000C4ELS-2368MCULE-3189604755MFCD00048232MolPort-002-507-485N2452NCGC00256663-01NSC 15335NSC-15335OJYLAHXKWMRDGS-UHFFFAOYSA-NRP03961RTR-003598SBB071427SC-19804SCHEMBL119051SR-05000013705SR-05000013705-1ST092341ST5407498TR-003598TRA0006997Tox21_302493UNII-4MMW850892Vanillyl acetoneVanillylacetone, >=96%, FGVanillylacetone, >=98%, natural, FGW-108429W312401_ALDRICHY0213ZB014305ZINC00526834ZINC526834ZincbacitracinZingerone, analytical reference materialZingherone[0]-Paradols237117.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
122-48-5
Hit
C0605
Herb
HBIN047751HBIN048989HBIN048995
Npass
NPC128800NPC299406
Tcmid
2298723763
Tcmsp
MOL002516
Sym Map
SMIT00507SMIT18432
Tcm Id
14705147061721720918227243112731
Pub Chem
31211
Tcmbank
TCMBANKIN033455TCMBANKIN046610TCMBANKIN051584TCMBANKIN058959
Drug Bank
DB15589
Etcm Ingredient
Zingiberone
Itcmdb Generated
ITX-INGREDIENT-2038FF82070FITX-INGREDIENT-9CED19F143E2ITX-INGREDIENT-B18EA92D4D79ITX-INGREDIENT-E8EDECE8A634ITX-INGREDIENT-ECA48913C6FD
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.378783.70281
Jx
2.420472.65632
Jy
2.446182.76379
Bic
0.810270.87167
Cic
0.297180.42857
Phi
3.798294.9778
Sic
0.887430.9257
Log D
1.7924.523
Sc 0
1416
Sc 1
1416
Sc 2
1821
Type
Other ingredients
Alog P
1.7924.523
Chi 0
10.55212.1294
Chi 1
6.630227.48607
Chi 2
5.795886.96765
In Ch I
InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3
Mol Wt
194.23
Pmi X
37.633446.821346.8214
Cas Id
122-48-5
Energy
13.793.83
Sc 3 C
45
Sc 3 P
2022
Smiles
C1([H])([H])C([H])([H])[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C(=O)\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H])C([H])=C1C([H])([H])[H]CC(=O)CCC1=CC(=C(C=C1)O)OCc1(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])C(=O)C([H])([H])[H])c([H])c([H])c1O[H]c1(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])C(C([H])([H])[H])=O)c([H])c([H])c1O[H]
Zagreb
6474
37 Flag
37
Chi 3 C
1.014741.38796
Chi 3 P
4.147724.51317
Chi V 0
11.04618.40997
Chi V 1
4.485246.32093
Chi V 2
3.208215.45434
C Count
11
Kappa 1
12.071414.0625
Kappa 2
5.777776.66666
Kappa 3
3.965.26446
Mol Log P
1.9224
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
53.67571.198
Chi 3 Ch
0
Dipole X
-0.17466-1.93792-1.93799
Dipole Y
-1.58679-1.5869-2.49066
Dipole Z
-0.268320.000339e-05
Iac Mean
1.105861.37479
In Ch Ikey
OJYLAHXKWMRDGS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
25.2255125925.22551325.226
Suppress
0
Tcm Name
生姜;干姜高良姜
Admet Bbb
-0.3440.97
Chi V 3 C
0.385660.9785
Chi V 3 P
2.009873.45608
Es Sum D O
10.75711.679
Es Sum T N
0
E Adj Equ
134.857164.849
E Adj Mag
186.117226.477
Hba Count
12
Hbd Count
01
Iac Total
38.494344.2347
Jurs Rasa
0.716070.94611
Jurs Rncg
0.301680.31966
Jurs Rncs
14.61057.46664
Jurs Rpcg
0.334140.92266
Jurs Rpcs
2.582585.34833
Jurs Rpsa
0.053880.28392
Jurs Sasa
381.142433.469
Jurs Tasa
272.925410.111
Jurs Tpsa
108.21823.3579
Num Atoms
1416
Num Bonds
1416
Num Rings
1
Shadow Xy
59.322359.323367.5284
Shadow Xz
33.94633.948450.6703
Shadow Yz
21.443421.44523.7192
Shadow Nu
2.981143.565923.56625
Tcm Name2
GAN JIANG SHENG JIANG;GAN JIANG
V Adj Equ
115.968139.152
V Adj Mag
134.606160
Mol2 Path
/TCM_database/17.温里药(11-13)/高良姜/structure/zingerone.mol2/TCM_database/2003_3d_all/9107.mol2/TCM_database/2003_3d_all/9109.mol2
Reference
22, 658
Chi V 3 Ch
0
Dipole Mag
2.504672.504792.51114
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
09.32
Es Sum Ss O
04.957
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.888113.216
Kappa 2 Am
4.883896.02639
Kappa 3 Am
3.239984.69685
Num Hdonors
1
Num Chains
45
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
05.118
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
01.569
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
04.121
Es Sum Dss C
0.1632.911
Es Sum S Ch3
3.078.384
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-169.565-379.368
Jurs Dpsa 3
25.78445.1818
Jurs Fnsa 1
0.722440.93759
Jurs Fnsa 2
-0.85777-0.86474
Jurs Fnsa 3
-0.05677-0.10462
Jurs Fpsa 1
0.06240.27755
Jurs Fpsa 2
0.010510.10772
Jurs Fpsa 3
0.002710.01392
Jurs Pnsa 1
275.354406.418
Jurs Pnsa 2
-326.931-374.835
Jurs Pnsa 3
-24.6063-39.8737
Jurs Ppsa 1
105.78827.0509
Jurs Ppsa 3
1.177745.30816
Jurs Wnsa 1
104.949176.17
Jurs Wnsa 2
-124.607-162.479
Jurs Wnsa 3
-10.6661-15.1976
Jurs Wpsa 1
11.725840.3205
Jurs Wpsa 3
0.510512.02316
Num Pi Bonds
0
Tcm Name En
Alpinia officinarumCommon Ginger Dried RhizomeFresh Common Ginger ;Common Ginger Dried Rhizome
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
17.347.046
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
01
Es Count Ss O
01
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.2084.342
Es Sum Ss Nh2
0
Es Sum Sss Ch
01.227
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
13
Num H Donors
01
Admet Alog P98
1.7924.523
Admet Ext Ppb
-2.324083.43895
Drug Likeness
0.796
Es Count Aa Ch
03
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
03
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
02
Es Count Dss C
13
Es Count S Ch3
24
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
3
Num Fragments
1
Num Hydrogens
1424
Num Ring Bonds
6
Organic Count
1416
Rad Of Gyration
2.317932.317942.78372
Shadow Xyfrac
0.618440.69454
Shadow Xzfrac
0.682130.82331
Shadow Yzfrac
0.727270.79722
Strain Energy
1.3315.61
Es Count Ss Ch2
24
Es Count Ss Nh2
0
Es Count Sss Ch
02
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
194.094220.183
Molecular Sasa
387.901449.271
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.125912.12614.8811
Shadow Ylength
6.533597.910547.91057
Shadow Zlength
3.40023.400484.99172
Level1 Name En
interior-warming medicinal
Admet Bbb Level
02
Isomeric Smiles
CC(=O)CCC1=CC(=C(C=C1)O)OC
Molecular Savol
339.275384.977
Molecule Weight
194.25
Num Atom Classes
1415
Num Bridge Bonds
0
Num H Acceptors
13
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.126286-4.24092
Admet Solubility
-1.879-4.897
Canonical Smiles
CC(=O)CCC1=CC(=C(C=C1)O)OC
Herb Alias Names
Vanillylacetone122-48-54-(4-Hydroxy-3-methoxyphenyl)butan-2-oneZingheroneZingiberone4-(4-Hydroxy-3-methoxyphenyl)-2-butanoneGingeroneVanillyl acetone2-Butanone, 4-(4-hydroxy-3-methoxyphenyl)-
Minimized Energy
-1.822.5
Molecular Weight
220.180
Molecular Volume
162.23219.51
Molecular Weight
194.227194.23220.35
Molecule Formula
C11H14O3
Num Macro Chains
0
Molecular Formula
C15H24O
Molecular Formula
C11H14O3C15H24O
Molecular Formula
C11H14O3
Num Rotatable Bonds
4
Num Aromatic Bonds
06
Num Aromatic Rings
01
Num Explicit Atoms
1416
Num Explicit Bonds
1416
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
43.490585.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
23
Num Meso Stereo Atoms
0
Molecular Solubility
-2.325-4.158
Admet Ext Hepatotoxic
-5.88936-7.52082
Admet Unknown Alog P98
0
Molecular Surface Area
219.85272.64
Num Explicit Hydrogens
0
Num H Donors Lipinski
01
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
24
Admet Ext Ppb#Prediction
01
Num H Acceptors Lipinski
13
Molecular Polar Surface Area
17.0746.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.0960.219
Admet Ext Ppb Applicability#Md
10.09688.30391
Fda Maximum Daily Dose (Fdamdd)
0.188
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.192113.9809
Admet Ext Ppb Applicability#Mdpvalue
0.8801330.999912
Molecular Fractional Polar Surface Area
0.0620.211
Admet Ext Hepatotoxic Applicability#Md
10.60498.14587
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.087722.8e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0201620.843587
Quantitative Estimate Of Drug Likeness（Qed）
0.510