Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36065
- Core Entity Id
- 43277
- Source Entity Count
- 1
- Preferred Name
- Tyranton
- Name En
- Pubchem Id
- 31256
- Smiles Canonical
- CC(=O)CC(C)(C)O
- Molecular Formula
- C6H12O2
- Molecular Weight
- 116.1600
- Inchikey
- SWXVUIWOUIDPGS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
- Isomeric Smiles
- CC(=O)CC(C)(C)O
- Cas Id
- 123-42-2
- Ob Score
- 58.3360
- Mol Logp
- 0.7364
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tyranton
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tyranton
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tyranton
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
123-42-2
Role
alias
Source
HERB_v2
Preferred
No
Name
123-42-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-HYDROXY-4-METHYL-2-PENTANONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-HYDROXY-4-METHYL-2-PENTANONE
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-4-methylpentan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxy-4-methylpentan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Diacetonalcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diacetonalcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Diacetonalkohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diacetonalkohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Diacetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diacetone
Role
alias
Source
HERB_v2
Preferred
No
Name
Diacetone alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diacetone alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Diketone alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diketone alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyranton
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyranton
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Pentanone,4-hydroxy-4-methyl-
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(CH3)2C(OH)CH2C(O)CH3
Role
alias
Source
TCMBank
Preferred
No
Name
171962-EP2281810A1
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxy-2-methyl-4-pentanone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-2-pentanol-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-3-pentanol-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-pentanone, 4-hydroxy-4-methyl
Role
alias
Source
TCMBank
Preferred
No
Name
24220_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
31450_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
4-01-00-04023 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-2-keto-4-methylpentane
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-4-methyl pentan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-4-methyl-2-pentanone, 99%
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-4-methyl-2-pentanone, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-4-methyl-pentan-2-on
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-4-methyl-pentan-2-on [German, Dutch]
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-4-methylpentanone
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-4-methylpentanone-2
Role
alias
Source
TCMBank
Preferred
No
Name
4-Idrossi-4-metil-pentan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-Idrossi-4-metil-pentan-2-one [Italian]
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methyl-2-pentanon-4-ol
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methyl-4-hydroxy-2-pentanone
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy4-methyl-2-pentanone
Role
alias
Source
TCMBank
Preferred
No
Name
4-methyl-4-oxidanyl-pentan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4474AA
Role
alias
Source
TCMBank
Preferred
No
Name
A805073
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1L91
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q1K47
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1BVXG
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00045
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-28761
Role
alias
Source
TCMBank
Preferred
No
Name
AK-41308
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS005721167
Role
alias
Source
TCMBank
Preferred
No
Name
AN-43481
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-61448
Role
alias
Source
TCMBank
Preferred
No
Name
Acetonyldimethylcarbinol
Role
alias
Source
TCMBank
Preferred
No
Name
BBL027463
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-2286
Role
alias
Source
TCMBank
Preferred
No
Name
BG00599981
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1740440
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-123-42-2
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 6177
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:55381
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3182048
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-05952
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-26683
Role
alias
Source
TCMBank
Preferred
No
Name
CTK0H6771
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 280
Role
alias
Source
TCMBank
Preferred
No
Name
Certified Reference Material
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_4917
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_24917
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_77580
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID6024917
Role
alias
Source
TCMBank
Preferred
No
Name
Diacetonalcohol [Dutch]
Role
alias
Source
TCMBank
Preferred
No
Name
Diacetonalcool
Role
alias
Source
TCMBank
Preferred
No
Name
Diacetonalcool [Italian]
Role
alias
Source
TCMBank
Preferred
No
Name
Diacetonalkohol(german)
Role
alias
Source
TCMBank
Preferred
No
Name
Diacetone Alcohol, Pharmaceutical Secondary Standard
Role
alias
Source
TCMBank
Preferred
No
Name
Diacetone alcohol [UN1148] [Flammable liquid]
Role
alias
Source
TCMBank
Preferred
No
Name
Diacetone-alcool
Role
alias
Source
TCMBank
Preferred
No
Name
Diacetone-alcool [French]
Role
alias
Source
TCMBank
Preferred
No
Name
Diacetonyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl acetonyl carbinol
Role
alias
Source
TCMBank
Preferred
No
Name
EC 204-626-7
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-626-7
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 033901
Role
alias
Source
TCMBank
Preferred
No
Name
F0001-0366
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0624587
Role
alias
Source
TCMBank
Preferred
No
Name
H41544_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 1152
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroxy-4-methyl-2-pentanone
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H
Role
alias
Source
TCMBank
Preferred
No
Name
J-004939
Role
alias
Source
TCMBank
Preferred
No
Name
J-515493
Role
alias
Source
TCMBank
Preferred
No
Name
Jsp001572
Role
alias
Source
TCMBank
Preferred
No
Name
KB-39088
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000WT8
Role
alias
Source
TCMBank
Preferred
No
Name
KSC176O7D
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA12000071
Role
alias
Source
TCMBank
Preferred
No
Name
LS-681
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-2623560163
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00004471
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-779-725
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00249012-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00257419-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00258818-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 9005
Role
alias
Source
TCMBank
Preferred
No
Name
Pentanone, 4-hydroxy-4-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Pyranton A
Role
alias
Source
TCMBank
Preferred
No
Name
Pyraton
Role
alias
Source
TCMBank
Preferred
No
Name
Q7WP157PTD
Role
alias
Source
TCMBank
Preferred
No
Name
RL01069
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-003687
Role
alias
Source
TCMBank
Preferred
No
Name
S14-1442
Role
alias
Source
TCMBank
Preferred
No
Name
SBB009084
Role
alias
Source
TCMBank
Preferred
No
Name
SC-80179
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL28494
Role
alias
Source
TCMBank
Preferred
No
Name
ST51047025
Role
alias
Source
TCMBank
Preferred
No
Name
STL146354
Role
alias
Source
TCMBank
Preferred
No
Name
SWXVUIWOUIDPGS-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
TR-003687
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_201266
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_303479
Role
alias
Source
TCMBank
Preferred
No
Name
UN 1148
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-Q7WP157PTD
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QX1 & 1 & 1V1
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01648359
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1648359
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
123-42-24-HYDROXY-4-METHYL-2-PENTANONE4-Hydroxy-4-methylpentan-2-oneDiacetonalcoholDiacetonalkoholDiacetoneDiacetone alcoholDiketone alcoholPyranton2-Pentanone,4-hydroxy-4-methyl-(CH3)2C(OH)CH2C(O)CH3171962-EP2281810A12-Hydroxy-2-methyl-4-pentanone2-Methyl-2-pentanol-4-one2-Methyl-3-pentanol-4-one2-pentanone, 4-hydroxy-4-methyl24220_RIEDEL31450_FLUKA4-01-00-04023 (Beilstein Handbook Reference)4-Hydroxy-2-keto-4-methylpentane4-Hydroxy-4-methyl pentan-2-one4-Hydroxy-4-methyl-2-pentanone, 99%4-Hydroxy-4-methyl-2-pentanone, analytical standard4-Hydroxy-4-methyl-pentan-2-on4-Hydroxy-4-methyl-pentan-2-on [German, Dutch]4-Hydroxy-4-methylpentanone4-Hydroxy-4-methylpentanone-24-Idrossi-4-metil-pentan-2-one4-Idrossi-4-metil-pentan-2-one [Italian]4-Methyl-2-pentanon-4-ol4-Methyl-4-hydroxy-2-pentanone4-hydroxy4-methyl-2-pentanone4-methyl-4-oxidanyl-pentan-2-one4474AAA805073AC1L1L91AC1Q1K47ACMC-1BVXGAI3-00045AJ-28761AK-41308AKOS005721167AN-43481ANW-61448AcetonyldimethylcarbinolBBL027463BB_NC-2286BG00599981BRN 1740440CAS-123-42-2CCRIS 6177CHEBI:55381CHEMBL3182048CJ-05952CJ-26683CTK0H6771Caswell No. 280Certified Reference MaterialDSSTox_CID_4917DSSTox_GSID_24917DSSTox_RID_77580DTXSID6024917Diacetonalcohol [Dutch]DiacetonalcoolDiacetonalcool [Italian]Diacetonalkohol(german)Diacetone Alcohol, Pharmaceutical Secondary StandardDiacetone alcohol [UN1148] [Flammable liquid]Diacetone-alcoolDiacetone-alcool [French]Diacetonyl alcoholDimethyl acetonyl carbinolEC 204-626-7EINECS 204-626-7EPA Pesticide Chemical Code 033901F0001-0366FT-0624587H41544_ALDRICHHSDB 1152Hydroxy-4-methyl-2-pentanoneInChI=1/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3HJ-004939J-515493Jsp001572KB-39088KS-00000WT8KSC176O7DLMFA12000071LS-681MCULE-2623560163MFCD00004471MolPort-001-779-725NCGC00249012-01NCGC00257419-01NCGC00258818-01NSC 9005Pentanone, 4-hydroxy-4-methyl-Pyranton APyratonQ7WP157PTDRL01069RTR-003687S14-1442SBB009084SC-80179SCHEMBL28494ST51047025STL146354SWXVUIWOUIDPGS-UHFFFAOYSA-NTR-003687Tox21_201266Tox21_303479UN 1148UNII-Q7WP157PTDWLN: QX1 & 1 & 1V1ZINC01648359ZINC1648359
Cross References
Trusted external identifiers retained for this final record.
Cas
123-42-2
Herb
HBIN047437HBIN006300HBIN010490HBIN023547
Npass
NPC94196
Tcmid
240503297340587
Tcmsp
MOL003527
Sym Map
SMIT01991SMIT05586
Tcm Id
7827
Pub Chem
31256
Tcmbank
TCMBANKIN058951
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
Mol Wt
116.16
Cas Id
123-42-2
Smiles
CC(=O)CC(C)(C)O
Mol Log P
0.7363999999999999
Version
v1,v2
In Ch Ikey
SWXVUIWOUIDPGS-UHFFFAOYSA-N
Ob Score
58.33658.33645039
Suppress
0
Num Hdonors
1
Drug Likeness
0.577
Num Hacceptors
2
Isomeric Smiles
CC(=O)CC(C)(C)O
Molecule Weight
116.18
Canonical Smiles
CC(=O)CC(C)(C)O
Herb Alias Names
Diacetone alcohol4-HYDROXY-4-METHYL-2-PENTANONE123-42-24-Hydroxy-4-methylpentan-2-oneDiacetonalkoholDiketone alcoholDiacetonalcoholDiacetonePyranton
Molecular Weight
116.16 g/mol
Molecular Formula
C6H12O2
Molecular Formula
C6H12O2
Num Rotatable Bonds
2