Relationship Network
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Herb: 4Ingredient: 1Target: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2209
- Core Entity Id
- 5644
- Source Entity Count
- 1
- Preferred Name
- 2-methyl cyclopentanol
- Name En
- Pubchem Id
- 32205
- Smiles Canonical
- CC1CCCC1O
- Molecular Formula
- C6H12O
- Molecular Weight
- 100.1610
- Inchikey
- BVIJQMCYYASIFP-RITPCOANSA-N
- Inchi
- InChI=1S/C6H12O/c1-5-3-2-4-6(5)7/h5-7H,2-4H2,1H3
- Isomeric Smiles
- CC1CCCC1O
- Cas Id
- 24070-77-7
- Ob Score
- 59.6005
- Mol Logp
- 1.1673
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1S,2R)-2-Methylcyclopentanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1S,2R)-2-Methylcyclopentanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S,2R)-2-methylcyclopentanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1S,2R)-2-methylcyclopentanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1s,2r)-2-methylcyclopentanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1s,2r)-2-methylcyclopentanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methyl cyclopentanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methyl cyclopentanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methyl cyclopentanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2R)-2-methyl-1-cyclopentanol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2R)-2-methylcyclopentan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2-METHYLCYCLOPENTANOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-METHYLCYCLOPENTANOL
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methycyclopentanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methycyclopentanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylcyclopentyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methylcyclopentyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-1-cyclopentanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-1-cyclopentanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methylcyclopentan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methylcyclopentan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
24070-77-7
Role
alias
Source
HERB_v2
Preferred
No
Name
24070-77-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclopentanol, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclopentanol, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclopentanol, 2-methyl-, (1R,2S)-rel-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclopentanol, 2-methyl-, (1R,2S)-rel-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclopentanol, 2-methyl-, cis-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclopentanol, 2-methyl-, cis-
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C6H12O/c1-5-3-2-4-6(5)7/h5-7H,2-4H2,1H3/t5-,6+/m1/s
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C6H12O/c1-5-3-2-4-6(5)7/h5-7H,2-4H2,1H3/t5-,6+/m1/s
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C6H12O/c1-5-3-2-4-6(5)7/h5-7H,2-4H2,1H3/t5-,6+/m1/s
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00066162
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00066162
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL10289879
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10289879
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC02014257
Role
alias
Source
TCMBank
Preferred
No
Name
cyclopentanol, 2-methyl-, (1S,2R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
cyclopentanol, 2-methyl-, (1S,2R)-
Role
alias
Source
TCMBank
Preferred
No
Name
cyclopentanol, 2-methyl-, (1S,2R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cis-2-methyl cyclopentanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cis-2-methyl cyclopentanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2S)-2-methylcyclopentan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
25144-05-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037643885
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701030994
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD13810043
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL11614106
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-2-Methylcyclopentanol
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-2-methyl-cyclopentanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trans-2-Methyl Cyclopentanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trans-2-methyl cyclopentanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
trans-2-methylcyclopentanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1R,2R)-2-methylcyclopentan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R)-2-methylcyclopentanol
Role
alias
Source
HERB_v2
Preferred
No
Name
25144-04-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclopentanol, 2-methyl-, (1R,2R)-rel-
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 246-652-1
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL622091
Role
alias
Source
HERB_v2
Preferred
No
Name
Trans-2-Methylcylopentanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-2-Methylcyclopentan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-Methylcyclopentanol
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,2R)-2-Methylcyclopentanol(1S,2R)-2-methyl-1-cyclopentanol(1S,2R)-2-methylcyclopentan-1-ol2-METHYLCYCLOPENTANOL2-Methycyclopentanol2-Methylcyclopentyl alcohol2-methyl-1-cyclopentanol2-methylcyclopentan-1-ol24070-77-7Cyclopentanol, 2-methyl-Cyclopentanol, 2-methyl-, (1R,2S)-rel-Cyclopentanol, 2-methyl-, cis-InChI=1/C6H12O/c1-5-3-2-4-6(5)7/h5-7H,2-4H2,1H3/t5-,6+/m1/sMFCD00066162SCHEMBL10289879ZINC02014257cyclopentanol, 2-methyl-, (1S,2R)-Cis-2-methyl cyclopentanol(1R,2S)-2-methylcyclopentan-1-ol25144-05-2AKOS037643885DTXSID701030994MFCD13810043SCHEMBL11614106cis-2-Methylcyclopentanolcis-2-methyl-cyclopentanolTrans-2-Methyl Cyclopentanoltrans-2-methylcyclopentanol(1R,2R)-2-methylcyclopentan-1-ol(1R,2R)-2-methylcyclopentanol25144-04-1Cyclopentanol, 2-methyl-, (1R,2R)-rel-EINECS 246-652-1SCHEMBL622091Trans-2-Methylcylopentanoltrans-2-Methylcyclopentan-1-ol
Cross References
Trusted external identifiers retained for this final record.
Cas
24070-77-725144-04-1
Herb
HBIN003200HBIN006040HBIN020754HBIN046655
Tcmid
24410
Tcmsp
MOL010885
Sym Map
SMIT11858SMIT02123
Tcm Id
85895626439
Pub Chem
3220564263164322713280532804
Tcmbank
TCMBANKIN023242TCMBANKIN060600TCMBANKIN032058
Etcm Ingredient
(1S,2R)-2-methylcyclopentanoltrans-2-methylcyclopentanol
Itcmdb Generated
ITX-INGREDIENT-583BC9732752ITX-INGREDIENT-FD432889E9F9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H12O/c1-5-3-2-4-6(5)7/h5-7H,2-4H2,1H3InChI=1S/C6H12O/c1-5-3-2-4-6(5)7/h5-7H,2-4H2,1H3/t5-,6+/m1/s1
Mol Wt
100.161
Cas Id
24070-77-7
Smiles
CC1CCCC1O
Mol Log P
1.1673
Version
v1,v2
In Ch Ikey
BVIJQMCYYASIFP-RITPCOANSA-NBVIJQMCYYASIFP-UHFFFAOYSA-N
Ob Score
59.60051359.6005132959.601
Suppress
0
Num Hdonors
1
Drug Likeness
0.484
Num Hacceptors
1
Isomeric Smiles
CC1CCCC1OC[C@@H]1CCC[C@@H]1O
Molecule Weight
100.18
Canonical Smiles
CC1CCCC1O
Herb Alias Names
Cyclopentanol, 2-methyl-, cis-Cyclopentanol, 2-methyl-, (1R,2S)-rel-SCHEMBL10289879cyclopentanol, 2-methyl-, (1S,2R)-InChI=1/C6H12O/c1-5-3-2-4-6(5)7/h5-7H,2-4H2,1H3/t5-,6+/m1/s
Molecular Weight
100.090
Molecular Weight
100.16
Molecule Formula
C6H12O
Molecular Formula
C6H12O
Molecular Formula
C6H12O
Molecular Formula
C6H12O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.037
Quantitative Estimate Of Drug Likeness（Qed）
0.484