Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11580
- Core Entity Id
- 16039
- Source Entity Count
- 1
- Preferred Name
- Asaronic acid
- Name En
- Pubchem Id
- 10276
- Smiles Canonical
- COC1=CC(=C(C=C1C(=O)O)OC)OC
- Molecular Formula
- C10H12O5
- Molecular Weight
- 212.2010
- Inchikey
- KVZUCOGWKYOPID-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)
- Isomeric Smiles
- COC1=CC(=C(C=C1C(=O)O)OC)OC
- Cas Id
- 490-64-2
- Ob Score
- 61.9227
- Mol Logp
- 1.4106
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asaronic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Asaronic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Asaronic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,4,5-Trimethoxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,5-Trimethoxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,6-Trimethoxybenzoic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,6-Trimethoxybenzoic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
490-64-2
Role
alias
Source
HERB_v2
Preferred
No
Name
490-64-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
9WDU77RBH9
Role
alias
Source
itcmdb_public
Preferred
No
Name
9WDU77RBH9
Role
alias
Source
HERB_v2
Preferred
No
Name
Asarylic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Asarylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 2,4,5-trimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 2,4,5-trimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calamonic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calamonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-715-9
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-715-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00002435
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00002435
Role
alias
Source
HERB_v2
Preferred
No
Name
138894_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2,4,5-trimethoxybenzoicacid
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-38428
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12
Role
alias
Source
TCMBank
Preferred
No
Name
ST5213896
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,4,5-Trimethoxybenzoic acid3,4,6-Trimethoxybenzoic Acid490-64-29WDU77RBH9Asarylic AcidBenzoic acid, 2,4,5-trimethoxy-Calamonic AcidEINECS 207-715-9MFCD00002435138894_ALDRICH2,4,5-trimethoxybenzoicacidAI3-38428InChI=1/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12ST5213896
Cross References
Trusted external identifiers retained for this final record.
Cas
490-64-2
Herb
HBIN017029HBIN004233
Npass
NPC43318
Tcmid
2187634436
Tcmsp
MOL003558
Sym Map
SMIT05612
Pub Chem
10276
Tcmbank
TCMBANKIN061708
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)
Mol Wt
212.201
Cas Id
490-64-2
Smiles
COC1=CC(=C(C=C1C(=O)O)OC)OC
Mol Log P
1.4106
Version
v1,v2
In Ch Ikey
KVZUCOGWKYOPID-UHFFFAOYSA-N
Ob Score
61.9227164761.923
Suppress
0
Num Hdonors
1
Drug Likeness
0.817
Num Hacceptors
4
Isomeric Smiles
COC1=CC(=C(C=C1C(=O)O)OC)OC
Molecule Weight
212.22
Canonical Smiles
COC1=CC(=C(C=C1C(=O)O)OC)OC
Herb Alias Names
2,4,5-Trimethoxybenzoic acid490-64-2Benzoic acid, 2,4,5-trimethoxy-MFCD000024359WDU77RBH9Asarylic acidCalamonic acid3,4,6-Trimethoxybenzoic AcidAsarylic AcidCalamonic AcidEINECS 207-715-9
Molecular Weight
212.2 g/mol
Molecular Formula
C10H12O5
Molecular Formula
C10H12O5
Num Rotatable Bonds
4