Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2146
- Core Entity Id
- 5574
- Source Entity Count
- 1
- Preferred Name
- 2 -methyl -3 -(2 -propenyl) -phenol
- Name En
- Pubchem Id
- 19854132
- Smiles Canonical
- CC1=C(C=CC=C1O)CC=C
- Molecular Formula
- C10H12O
- Molecular Weight
- 148.2050
- Inchikey
- LVBAHMWMAYNQTQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O/c1-3-5-9-6-4-7-10(11)8(9)2/h3-4,6-7,11H,1,5H2,2H3
- Isomeric Smiles
- CC1=C(C=CC=C1O)CC=C
- Cas Id
- Ob Score
- 52.0607
- Mol Logp
- 2.4291
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2 - Methyl - 3 - (2 - Propenyl) - Phenol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2 - Methyl - 3 - (2 - Propenyl) - Phenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2 - methyl - 3 - (2 - propenyl) - phenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2 - methyl - 3 - (2 - propenyl) - phenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2 -methyl -3 -(2 -propenyl) -phenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2 -methyl -3 -(2 -propenyl) -phenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
SCHEMBL722559
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL722559
Role
alias
Source
HERB_v2
Preferred
No
Name
allylcresol
Role
alias
Source
HERB_v2
Preferred
No
Name
allylcresol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2 - Methyl - 3 - (2 - Propenyl) - PhenolSCHEMBL722559allylcresol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005963
Tcmsp
MOL001904
Sym Map
SMIT04252
Pub Chem
19854132
Tcmbank
TCMBANKIN005553
Etcm Ingredient
2 - methyl - 3 - (2 - propenyl) - phenol
Itcmdb Generated
ITX-INGREDIENT-A2C6F5889897
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H12O/c1-3-5-9-6-4-7-10(11)8(9)2/h3-4,6-7,11H,1,5H2,2H3
Mol Wt
148.205
Mol Log P
2.42912
Version
v1,v2
In Ch Ikey
LVBAHMWMAYNQTQ-UHFFFAOYSA-N
Ob Score
52.0606996152.060752.061
Suppress
0
Num Hdonors
1
Drug Likeness
0.638
Num Hacceptors
1
Isomeric Smiles
CC1=C(C=CC=C1O)CC=C
Molecule Weight
148.22
Canonical Smiles
CC1=C(C=CC=C1O)CC=C
Herb Alias Names
allylcresolSCHEMBL722559
Molecular Weight
148.090
Molecular Weight
148.22
Molecular Formula
C10H12O
Molecular Formula
C10H12O
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.070
Quantitative Estimate Of Drug Likeness（Qed）
0.638