Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 12Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17535
- Core Entity Id
- 22661
- Source Entity Count
- 1
- Preferred Name
- Domoic acid
- Name En
- Pubchem Id
- 5282253
- Smiles Canonical
- CC(C=CC=C(C)C1CNC(C1CC(=O)O)C(=O)O)C(=O)O
- Molecular Formula
- C15H21NO6
- Molecular Weight
- 311.3340
- Inchikey
- VZFRNCSOCOPNDB-AOKDLOFSSA-N
- Inchi
- InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1
- Isomeric Smiles
- C[C@H](/C=C/C=C(/C)\[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.9731
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Domoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Domoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
domoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-domoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-domoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
14277-97-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
14277-97-5
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 5768789
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 5768789
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:34727
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:34727
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 7242
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 7242
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Domoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Domoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 288031
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 288031
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-M02525818H
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-M02525818H
Role
alias
Source
itcmdb_public
Preferred
No
Name
domoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
domoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-domoic acid14277-97-5BRN 5768789CHEBI:34727HSDB 7242L-Domoic acidNSC 288031UNII-M02525818Hdomoate
Cross References
Trusted external identifiers retained for this final record.
Hit
C0991
Herb
HBIN024406
Npass
NPC40663
Tcmid
23121
Tcm Id
1453814539180982246622467224684741
Pub Chem
5282253
Tcmbank
TCMBANKIN025096
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1
Mol Wt
311.334
Smiles
CC(C=CC=C(C)C1CNC(C1CC(=O)O)C(=O)O)C(=O)O
Mol Log P
0.9730999999999996
In Ch Ikey
VZFRNCSOCOPNDB-AOKDLOFSSA-N
Num Hdonors
4
Drug Likeness
0.516
Num Hacceptors
4
Isomeric Smiles
C[C@H](/C=C/C=C(/C)\[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)C(=O)O
Canonical Smiles
CC(C=CC=C(C)C1CNC(C1CC(=O)O)C(=O)O)C(=O)O
Herb Alias Names
14277-97-5L-Domoic acidNSC 288031HSDB 7242BRN 5768789domoateCHEBI:34727UNII-M02525818H(-)-domoic acid
Molecular Weight
311.33 g/mol
Molecular Formula
C15H21NO6
Molecular Formula
C15H21NO6
Num Rotatable Bonds
7