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
- 35020
- Core Entity Id
- 42111
- Source Entity Count
- 1
- Preferred Name
- Tetrodonicacid
- Name En
- Pubchem Id
- 197021
- Smiles Canonical
- C(C1(C(C2C3N=C(NC2(C(C1O)O)C(O3)C(=O)O)N)O)O)O
- Molecular Formula
- C11H17N3O8
- Molecular Weight
- 319.2700
- Inchikey
- MWPMJZZQPDXVJT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H17N3O8/c12-9-13-7-2-3(16)10(21,1-15)4(17)5(18)11(2,14-9)6(22-7)8(19)20/h2-7,15-18,21H,1H2,(H,19,20)(H3,12,13,14)
- Isomeric Smiles
- C(C1(C(C2C3N=C(NC2(C(C1O)O)C(O3)C(=O)O)N)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -5.1115
- Num H Donors
- 8
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tetrodonicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tetrodonicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tetrodonicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,6,7,8-Tetrahydroxy-6-(hydroxymethyl)-2-iminooctahydro-1H-4,8a-(epoxymethano)quinazoline-9-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7,8-Tetrahydroxy-6-(hydroxymethyl)-2-iminooctahydro-1H-4,8a-(epoxymethano)quinazoline-9-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50954382
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50954382
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5,6,7,8-Tetrahydroxy-6-(hydroxymethyl)-2-iminooctahydro-1H-4,8a-(epoxymethano)quinazoline-9-carboxylic acidDTXSID50954382
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046125
Tcmid
21194
Pub Chem
197021
Tcmbank
TCMBANKIN021058
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H17N3O8/c12-9-13-7-2-3(16)10(21,1-15)4(17)5(18)11(2,14-9)6(22-7)8(19)20/h2-7,15-18,21H,1H2,(H,19,20)(H3,12,13,14)
Mol Wt
319.27
Smiles
C(C1(C(C2C3N=C(NC2(C(C1O)O)C(O3)C(=O)O)N)O)O)O
Mol Log P
-5.111499999999995
In Ch Ikey
MWPMJZZQPDXVJT-UHFFFAOYSA-N
Num Hdonors
8
Drug Likeness
0.243
Num Hacceptors
10
Isomeric Smiles
C(C1(C(C2C3N=C(NC2(C(C1O)O)C(O3)C(=O)O)N)O)O)O
Canonical Smiles
C(C1(C(C2C3N=C(NC2(C(C1O)O)C(O3)C(=O)O)N)O)O)O
Herb Alias Names
DTXSID509543825,6,7,8-Tetrahydroxy-6-(hydroxymethyl)-2-iminooctahydro-1H-4,8a-(epoxymethano)quinazoline-9-carboxylic acid
Molecular Weight
319.27 g/mol
Molecular Formula
C11H17N3O8
Molecular Formula
C11H17N3O8
Num Rotatable Bonds
2