Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2210
- Core Entity Id
- 5645
- Source Entity Count
- 1
- Preferred Name
- 2-methylcyclopentanone
- Name En
- Pubchem Id
- 14265
- Smiles Canonical
- CC1CCCC1=O
- Molecular Formula
- C6H10O
- Molecular Weight
- 98.1450
- Inchikey
- ZIXLDMFVRPABBX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H10O/c1-5-3-2-4-6(5)7/h5H,2-4H2,1H3
- Isomeric Smiles
- CC1CCCC1=O
- Cas Id
- Ob Score
- Mol Logp
- 1.3755
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methylcyclopentanone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Methylcyclopentanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Methylcyclopentanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-methylcyclopentanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methylcyclopentanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methylcyclopentanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2S)-2-methylcyclopentan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-methylcyclopentan-1-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(s)-2-methylcyclopentanone
Role
alias
Source
TCMBank
Preferred
No
Name
(s)-2-methylcyclopentanone
Role
alias
Source
SymMap_v2
Preferred
No
Name
.alpha.-Methylcyclopentanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
.alpha.-Methylcyclopentanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1120-72-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
1120-72-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylcyclopentan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylcyclopentan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-cyclopentanone
Role
alias
Source
TCMBank
Preferred
No
Name
28631-88-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
28631-88-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2beta-Methylcyclopentanone
Role
alias
Source
SymMap_v2
Preferred
No
Name
2beta-Methylcyclopentanone
Role
alias
Source
TCMBank
Preferred
No
Name
AC1OE5RY
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1OE5RY
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-33209
Role
alias
Source
SymMap_v2
Preferred
No
Name
AJ-33209
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclopentanone, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclopentanone, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclopentanone, methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclopentanone, methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
HTH47R9TXS
Role
alias
Source
HERB_v2
Preferred
No
Name
HTH47R9TXS
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00001414
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00001414
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-105429
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-105429
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC2039888
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC2039888
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-Methylcyclopentan-1-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R)-2-methylcyclopentan-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r)-2-methylcyclopentan-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R)-2-methyl-1-cyclopentanone
Role
alias
Source
TCMBank
Preferred
No
Name
(3r)-methylcyclopentan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C6H10O/c1-5-3-2-4-6(5)7/h5H,2-4H2,1H
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01686501
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-2-methylcyclopentan-1-one(s)-2-methylcyclopentanone.alpha.-Methylcyclopentanone1120-72-52-Methylcyclopentan-1-one2-methyl-cyclopentanone28631-88-12beta-MethylcyclopentanoneAC1OE5RYAJ-33209Cyclopentanone, 2-methyl-Cyclopentanone, methyl-HTH47R9TXSMFCD00001414NSC-105429ZINC2039888(2R)-2-Methylcyclopentan-1-One(2R)-2-methyl-1-cyclopentanone(3r)-methylcyclopentan-1-oneInChI=1/C6H10O/c1-5-3-2-4-6(5)7/h5H,2-4H2,1HZINC01686501
Cross References
Trusted external identifiers retained for this final record.
Cas
1120-72-5
Herb
HBIN006041HBIN006381
Npass
NPC119502
Tcmid
1426839494
Tcmsp
MOL004588
Sym Map
SMIT16577SMIT06478
Pub Chem
142656999932642552
Tcmbank
TCMBANKIN022960TCMBANKIN014805
Etcm Ingredient
2-Methylcyclopentanone
Itcmdb Generated
ITX-INGREDIENT-AFB28DD87309
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H10O/c1-5-3-2-4-6(5)7/h5H,2-4H2,1H3
Mol Wt
98.145
Smiles
CC1CCCC1=O
Mol Log P
1.3755
Version
v1,v2
In Ch Ikey
ZIXLDMFVRPABBX-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.447
Num Hacceptors
1
Isomeric Smiles
CC1CCCC1=O
Molecule Weight
98.16
Canonical Smiles
CC1CCCC1=O
Herb Alias Names
1120-72-52-Methylcyclopentan-1-oneCyclopentanone, 2-methyl-.alpha.-MethylcyclopentanoneHTH47R9TXSMFCD00001414NSC-10542928631-88-1Cyclopentanone, methyl-
Molecular Weight
98.070
Molecular Weight
98.14 g/mol
Molecular Formula
C6H10O
Molecular Formula
C6H10O
Molecular Formula
C6H10O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.111
Quantitative Estimate Of Drug Likeness（Qed）
0.447