Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2058
- Core Entity Id
- 5477
- Source Entity Count
- 1
- Preferred Name
- 2-isopropyl-1-methoxy-4-methylbenzene
- Name En
- Pubchem Id
- 161716
- Smiles Canonical
- CC1=CC(=C(C=C1)OC)C(C)C
- Molecular Formula
- C11H16O
- Molecular Weight
- 164.2480
- Inchikey
- CVUAHQAQHICPSF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H16O/c1-8(2)10-7-9(3)5-6-11(10)12-4/h5-8H,1-4H3
- Isomeric Smiles
- CC1=CC(=C(C=C1)OC)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.1270
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Isopropyl-1-methoxy-4-methylbenzene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-isopropyl-1-methoxy-4-methylbenzene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-isopropyl-1-methoxy-4-methylbenzene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-isopropyl-1-methoxy-4-methylbenzene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-methoxy-4-methyl-2-propan-2-ylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methoxy-4-methyl-2-propan-2-ylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Isopropyl-4-methylanisole
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Isopropyl-4-methylanisole
Role
alias
Source
HERB_v2
Preferred
No
Name
31574-44-4
Role
alias
Source
HERB_v2
Preferred
No
Name
31574-44-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
967E4VC54K
Role
alias
Source
HERB_v2
Preferred
No
Name
967E4VC54K
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anisole, 2-isopropyl-4-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Anisole, 2-isopropyl-4-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene, 1-methoxy-4-methyl-2-(1-methylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene, 1-methoxy-4-methyl-2-(1-methylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 250-712-2
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 250-712-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isothymol methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Isothymol methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD18967937
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD18967937
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-methoxy-4-methyl-2-propan-2-ylbenzene2-Isopropyl-4-methylanisole31574-44-4967E4VC54KAnisole, 2-isopropyl-4-methyl-Benzene, 1-methoxy-4-methyl-2-(1-methylethyl)-EINECS 250-712-2Isothymol methyl etherMFCD18967937
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005850
Npass
NPC137201
Tcmid
35216
Pub Chem
161716
Tcmbank
TCMBANKIN018671
Etcm Ingredient
2-isopropyl-1-methoxy-4-methylbenzene
Itcmdb Generated
ITX-INGREDIENT-C33F676B83E1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H16O/c1-8(2)10-7-9(3)5-6-11(10)12-4/h5-8H,1-4H3
Mol Wt
164.248
Smiles
CC1=CC(=C(C=C1)OC)C(C)C
Mol Log P
3.127020000000002
In Ch Ikey
CVUAHQAQHICPSF-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.652
Num Hacceptors
1
Isomeric Smiles
CC1=CC(=C(C=C1)OC)C(C)C
Canonical Smiles
CC1=CC(=C(C=C1)OC)C(C)C
Herb Alias Names
31574-44-42-Isopropyl-4-methylanisole1-methoxy-4-methyl-2-propan-2-ylbenzeneIsothymol methyl etherBenzene, 1-methoxy-4-methyl-2-(1-methylethyl)-Anisole, 2-isopropyl-4-methyl-967E4VC54KEINECS 250-712-2MFCD18967937
Molecular Weight
164.120
Molecular Weight
164.24 g/mol
Molecular Formula
C11H16O
Molecular Formula
C11H16O
Molecular Formula
C11H16O
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.095
Quantitative Estimate Of Drug Likeness（Qed）
0.652