Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 7Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39637
- Core Entity Id
- 75360
- Source Entity Count
- 1
- Preferred Name
- 1-methyl-3-isopropoxy cyclohexane
- Name En
- Pubchem Id
- 5319690
- Smiles Canonical
- CC1CCCC(C1)OC(C)C
- Molecular Formula
- C10H20O
- Molecular Weight
- 156.2690
- Inchikey
- LXJQGSJHOKQAPO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H20O/c1-8(2)11-10-6-4-5-9(3)7-10/h8-10H,4-7H2,1-3H3
- Isomeric Smiles
- CC1CCCC(C1)OC(C)C
- Cas Id
- Ob Score
- 39.6789
- Mol Logp
- 2.9901
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Methyl-3-Isopropoxy Cyclohexane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Methyl-3-isopropoxy cyclohexane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-Methyl-3-isopropoxy cyclohexane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-methyl-3-isopropoxy cyclohexane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-methyl-3-isopropoxy cyclohexane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-methyl-3-isopropoxy cyclohexane
Role
alias
Source
TCMBank
Preferred
No
Name
1-methyl-3-propan-2-yloxycyclohexane
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSYGG
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL8295326
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8295326
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL8295326
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-methyl-3-propan-2-yloxycyclohexaneAC1NSYGGSCHEMBL8295326
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002769
Npass
NPC91980
Tcmid
14528
Tcmsp
MOL009273
Sym Map
SMIT01003
Pub Chem
5319690
Tcmbank
TCMBANKIN019860
Etcm Ingredient
1-Methyl-3-isopropoxy cyclohexane
Itcmdb Generated
ITX-INGREDIENT-E1BE67E50053
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H20O/c1-8(2)11-10-6-4-5-9(3)7-10/h8-10H,4-7H2,1-3H3
Mol Wt
156.269
Smiles
CC1CCCC(C1)OC(C)C
Mol Log P
2.990100000000002
Version
v1,v2
In Ch Ikey
LXJQGSJHOKQAPO-UHFFFAOYSA-N
Ob Score
39.67893439.6789343639.679
Suppress
0
Num Hdonors
0
Drug Likeness
0.597
Num Hacceptors
1
Isomeric Smiles
CC1CCCC(C1)OC(C)C
Molecule Weight
156.3
Canonical Smiles
CC1CCCC(C1)OC(C)C
Herb Alias Names
SCHEMBL8295326
Molecular Weight
156.150
Molecular Weight
156.26 g/mol
Molecule Formula
C10H20O
Molecular Formula
C10H20O
Molecular Formula
C10H20O
Molecular Formula
C10H20O
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.130
Quantitative Estimate Of Drug Likeness（Qed）
0.597