Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 9Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30565
- Core Entity Id
- 37159
- Source Entity Count
- 1
- Preferred Name
- Precatorine
- Name En
- Pubchem Id
- 54704420
- Smiles Canonical
- C[N+]1=CC=CC(=C1)C(=O)OC2=C(C=C(C=C2[O-])C(=O)O)O
- Molecular Formula
- C14H11NO6
- Molecular Weight
- 289.2430
- Inchikey
- KIDWQBQBVJXTPW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H11NO6/c1-15-4-2-3-8(7-15)14(20)21-12-10(16)5-9(13(18)19)6-11(12)17/h2-7H,1H3,(H2-,16,17,18,19)
- Isomeric Smiles
- C[N+]1=CC=CC(=C1)C(=O)OC2=C(C=C(C=C2[O-])C(=O)O)O
- Cas Id
- 36675-57-7
- Ob Score
- 85.0609
- Mol Logp
- 0.2077
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Precatorine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Precatorine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Precatorine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Precatorine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
precatorine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5-dihydroxy-4-(1-methylpyridin-1-ium-3-carbonyl)oxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-4-{[(1-methylpyridinium-3-yl)carbonyl]oxy}benzoate
Role
alias
Source
TCMBank
Preferred
No
Name
3-((4-Carboxy-2,6-dihydroxyphenoxy)carbonyl)-1-methyl pyridinium, hydroxide, inner salt
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-((4-Carboxy-2,6-dihydroxyphenoxy)carbonyl)-1-methyl pyridinium, hydroxide, inner salt
Role
alias
Source
HERB_v2
Preferred
No
Name
3-((4-Carboxy-2,6-dihydroxyphenoxy)carbonyl)-1-methyl pyridinium, hydroxide, inner salt
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4-CARBOXYLATO-2,6-DIHYDROXYPHENOXYCARBONYL)-1-METHYLPYRIDIN-1-IUM
Role
alias
Source
TCMBank
Preferred
No
Name
36675-57-7
Role
alias
Source
HERB_v2
Preferred
No
Name
36675-57-7
Role
alias
Source
TCMBank
Preferred
No
Name
36675-57-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-carboxy-3-hydroxy-2-(1-methylpyridin-1-ium-3-carbonyl)oxyphenolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-carboxy-3-hydroxy-2-(1-methylpyridin-1-ium-3-carbonyl)oxyphenolate
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L4VVB
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q60MP
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4H6976
Role
alias
Source
TCMBank
Preferred
No
Name
DTXCID00112617
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID00112617
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90190126
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90190126
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90190126
Role
alias
Source
itcmdb_public
Preferred
No
Name
Precatorine
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-N,N-Dimethyl-L-tryptophan
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-N,N-Dimethyl-L-tryptophan
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-N,N-Dimethyl-L-tryptophan
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,5-dihydroxy-4-(1-methylpyridin-1-ium-3-carbonyl)oxybenzoate3,5-dihydroxy-4-{[(1-methylpyridinium-3-yl)carbonyl]oxy}benzoate3-((4-Carboxy-2,6-dihydroxyphenoxy)carbonyl)-1-methyl pyridinium, hydroxide, inner salt3-(4-CARBOXYLATO-2,6-DIHYDROXYPHENOXYCARBONYL)-1-METHYLPYRIDIN-1-IUM36675-57-75-carboxy-3-hydroxy-2-(1-methylpyridin-1-ium-3-carbonyl)oxyphenolateAC1L4VVBAC1Q60MPCTK4H6976DTXCID00112617DTXSID90190126alpha-N,N-Dimethyl-L-tryptophan
Cross References
Trusted external identifiers retained for this final record.
Cas
36675-57-7
Herb
HBIN040667
Npass
NPC109851
Tcmid
17758
Tcmsp
MOL007678
Sym Map
SMIT00711
Pub Chem
54704420
Tcmbank
TCMBANKIN001066
Etcm Ingredient
Precatorine
Itcmdb Generated
ITX-INGREDIENT-44242A5F0265
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H11NO6/c1-15-4-2-3-8(7-15)14(20)21-12-10(16)5-9(13(18)19)6-11(12)17/h2-7H,1H3,(H2-,16,17,18,19)
Mol Wt
289.2429999999999
Cas Id
36675-57-7
Smiles
C[N+]1=CC=CC(=C1)C(=O)OC2=C(C=C(C=C2[O-])C(=O)O)O
Mol Log P
0.2076999999999998
Version
v1,v2
In Ch Ikey
KIDWQBQBVJXTPW-UHFFFAOYSA-N
Ob Score
85.06090585.0609051985.061
Suppress
0
Num Hdonors
2
Drug Likeness
0.474
Num Hacceptors
5
Isomeric Smiles
C[N+]1=CC=CC(=C1)C(=O)OC2=C(C=C(C=C2[O-])C(=O)O)O
Molecule Weight
289.26
Canonical Smiles
C[N+]1=CC=CC(=C1)C(=O)OC2=C(C=C(C=C2[O-])C(=O)O)O
Herb Alias Names
36675-57-7alpha-N,N-Dimethyl-L-tryptophanDTXSID901901263-((4-Carboxy-2,6-dihydroxyphenoxy)carbonyl)-1-methyl pyridinium, hydroxide, inner saltDTXCID001126175-carboxy-3-hydroxy-2-(1-methylpyridin-1-ium-3-carbonyl)oxyphenolate
Molecular Weight
289.060
Molecular Weight
289.24 g/mol
Molecule Formula
C14H11NO6
Molecular Formula
C14H11NO6
Molecular Formula
C14H11NO6
Molecular Formula
C14H11NO6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.028
Quantitative Estimate Of Drug Likeness（Qed）
0.448