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
- 11770
- Core Entity Id
- 16252
- Source Entity Count
- 1
- Preferred Name
- Atranol
- Name En
- Pubchem Id
- 458186
- Smiles Canonical
- CC1=CC(=C(C(=C1)O)C=O)O
- Molecular Formula
- C8H8O3
- Molecular Weight
- 152.1490
- Inchikey
- JASONGFGOLHLGB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H8O3/c1-5-2-7(10)6(4-9)8(11)3-5/h2-4,10-11H,1H3
- Isomeric Smiles
- CC1=CC(=C(C(=C1)O)C=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.2187
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Atranol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Atranol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
atranol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,6-Dihydroxy-4-methylbenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-dihydroxy-4-methyl-benzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
526-37-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
526-37-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzaldehyde, 2,6-dihydroxy-4-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzaldehyde, 2,6-dihydroxy-4-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL223288
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL223288
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10200574
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10200574
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3185655
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3185655
Role
alias
Source
itcmdb_public
Preferred
No
Name
orcal
Role
alias
Source
HERB_v2
Preferred
No
Name
orcal
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Orsellinaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Orsellinaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,6-Dihydroxy-4-methylbenzaldehyde2,6-dihydroxy-4-methyl-benzaldehyde526-37-4Benzaldehyde, 2,6-dihydroxy-4-methyl-CHEMBL223288DTXSID10200574SCHEMBL3185655orcalp-Orsellinaldehyde
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017312
Npass
NPC294964
Tcmid
38681
Pub Chem
458186
Tcmbank
TCMBANKIN028697
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C8H8O3/c1-5-2-7(10)6(4-9)8(11)3-5/h2-4,10-11H,1H3
Mol Wt
152.149
Smiles
CC1=CC(=C(C(=C1)O)C=O)O
Mol Log P
1.21872
In Ch Ikey
JASONGFGOLHLGB-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.595
Num Hacceptors
3
Isomeric Smiles
CC1=CC(=C(C(=C1)O)C=O)O
Canonical Smiles
CC1=CC(=C(C(=C1)O)C=O)O
Herb Alias Names
2,6-Dihydroxy-4-methylbenzaldehyde526-37-4Benzaldehyde, 2,6-dihydroxy-4-methyl-2,6-dihydroxy-4-methyl-benzaldehydeorcalp-OrsellinaldehydeCHEMBL223288SCHEMBL3185655DTXSID10200574
Molecular Weight
152.15 g/mol
Molecular Formula
C8H8O3
Molecular Formula
C8H8O3
Num Rotatable Bonds
1