Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29638
- Core Entity Id
- 36126
- Source Entity Count
- 1
- Preferred Name
- Phenols
- Name En
- Pubchem Id
- 110629
- Smiles Canonical
- CC(=C)CC1=CC=C(C=C1)O
- Molecular Formula
- C10H12O
- Molecular Weight
- 148.2050
- Inchikey
- OVBJIGPDFPHEJT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O/c1-8(2)7-9-3-5-10(11)6-4-9/h3-6,11H,1,7H2,2H3
- Isomeric Smiles
- CC(=C)CC1=CC=C(C=C1)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5108
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phenols
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phenols
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phenols
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(4-Hydroxyphenyl)-2-methyl-1-propene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(4-Hydroxyphenyl)-2-methyl-1-propene
Role
alias
Source
HERB_v2
Preferred
No
Name
33641-78-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
33641-78-0
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(2-Methyl-2-propenyl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(2-Methyl-2-propenyl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(2-methylallyl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(2-methylallyl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
68610-06-0
Role
alias
Source
HERB_v2
Preferred
No
Name
68610-06-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401023362
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401023362
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, isobutylenated
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, isobutylenated
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, p-(2-methylallyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, p-(2-methylallyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL465583
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL465583
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-(4-Hydroxyphenyl)-2-methyl-1-propene33641-78-04-(2-Methyl-2-propenyl)phenol4-(2-methylallyl)phenol68610-06-0DTXSID401023362Phenol, isobutylenatedPhenol, p-(2-methylallyl)-SCHEMBL465583
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039494
Npass
NPC59356
Tcmid
34593
Pub Chem
110629
Tcmbank
TCMBANKIN015105
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H12O/c1-8(2)7-9-3-5-10(11)6-4-9/h3-6,11H,1,7H2,2H3
Mol Wt
148.205
Smiles
CC(=C)CC1=CC=C(C=C1)O
Mol Log P
2.510800000000001
In Ch Ikey
OVBJIGPDFPHEJT-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.639
Num Hacceptors
1
Isomeric Smiles
CC(=C)CC1=CC=C(C=C1)O
Canonical Smiles
CC(=C)CC1=CC=C(C=C1)O
Herb Alias Names
Phenol, isobutylenated33641-78-068610-06-0Phenol, p-(2-methylallyl)-3-(4-Hydroxyphenyl)-2-methyl-1-propene4-(2-Methyl-2-propenyl)phenol4-(2-methylallyl)phenolSCHEMBL465583DTXSID4010233624-(2-Methyl-2-propenyl)phenol #
Molecular Formula
C10H12O
Molecular Formula
C10H12O
Num Rotatable Bonds
2