Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26156
- Core Entity Id
- 32263
- Source Entity Count
- 1
- Preferred Name
- Methyl atratate
- Name En
- Pubchem Id
- 78435
- Smiles Canonical
- CC1=CC(=C(C(=C1C(=O)OC)O)C)O
- Molecular Formula
- C10H12O4
- Molecular Weight
- 196.2020
- Inchikey
- UUQHKWMIDYRWHH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3
- Isomeric Smiles
- CC1=CC(=C(C(=C1C(=O)OC)O)C)O
- Cas Id
- 136218-95-6
- Ob Score
- 45.5700
- Mol Logp
- 1.5012
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl Atratate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl atratate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl atratate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl atratate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
136218-95-6
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-dihydroxy-3,6-dimethyl-benzoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
4707-47-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
4707-47-5
Role
alias
Source
HERB_v2
Preferred
No
Name
4707-47-5
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS097062
Role
alias
Source
TCMBank
Preferred
No
Name
Atraric acid
Role
alias
Source
TCMBank
Preferred
No
Name
Atraric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Atraric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
CBDivE_016254
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 225-193-0
Role
alias
Source
TCMBank
Preferred
No
Name
Evernyl
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000517295
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 2,4-dihydroxy-3,6-dimethylbenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 2,4-dihydroxy-3,6-dimethylbenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 3,6-dimethylresorcylate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 3-methylorsellinate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 3-methylorsellinate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl atrarate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl atrarate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl beta-orcinolcarboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl beta-orcinolcarboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl beta-orcinolcarboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl-3-methylorsellinate
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000127412
Role
alias
Source
TCMBank
Preferred
No
Name
ST5408246
Role
alias
Source
TCMBank
Preferred
No
Name
Veramoss
Role
alias
Source
HERB_v2
Preferred
No
Name
Veramoss
Role
alias
Source
itcmdb_public
Preferred
No
Name
W523305_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00239015
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Resorcyclic acid, 3,6-dimethyl-, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Resorcylic acid, 3,6-dimethyl-, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
methyl2,4-dihydroxy-3,6-dimethylbenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
136218-95-62,4-dihydroxy-3,6-dimethyl-benzoic acid methyl ester4707-47-5AIDS097062Atraric acidBenzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl esterCBDivE_016254EINECS 225-193-0EvernylMLS000517295Methyl 2,4-dihydroxy-3,6-dimethylbenzoateMethyl 3,6-dimethylresorcylateMethyl 3-methylorsellinateMethyl atrarateMethyl beta-orcinolcarboxylateMethyl-3-methylorsellinateSMR000127412ST5408246VeramossW523305_ALDRICHZINC00239015beta-Resorcyclic acid, 3,6-dimethyl-, methyl esterbeta-Resorcylic acid, 3,6-dimethyl-, methyl estermethyl2,4-dihydroxy-3,6-dimethylbenzoate
Cross References
Trusted external identifiers retained for this final record.
Cas
136218-95-6
Herb
HBIN035099HBIN018217
Npass
NPC158481
Tcmid
36841
Tcmsp
MOL008451
Sym Map
SMIT09741
Pub Chem
78435
Tcmbank
TCMBANKIN008386TCMBANKIN059831
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3
Mol Wt
196.202
Cas Id
136218-95-6
Smiles
CC1=CC(=C(C(=C1C(=O)OC)O)C)O
Mol Log P
1.50124
Version
v1,v2
In Ch Ikey
UUQHKWMIDYRWHH-UHFFFAOYSA-N
Ob Score
45.5745.5701019345.570102
Suppress
0
Num Hdonors
2
Drug Likeness
0.668
Num Hacceptors
4
Isomeric Smiles
CC1=CC(=C(C(=C1C(=O)OC)O)C)O
Molecule Weight
196.22
Canonical Smiles
CC1=CC(=C(C(=C1C(=O)OC)O)C)O
Herb Alias Names
4707-47-5Methyl 2,4-dihydroxy-3,6-dimethylbenzoateAtraric acidVeramossMethyl 3-methylorsellinateMethyl atraratemethyl2,4-dihydroxy-3,6-dimethylbenzoateMethyl beta-orcinolcarboxylateBenzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester
Molecular Weight
196.2
Molecular Formula
C10H12O4
Molecular Formula
C10H12O4
Num Rotatable Bonds
1