Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 10Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32697
- Core Entity Id
- 39536
- Source Entity Count
- 1
- Preferred Name
- Saxitoxin
- Name En
- Pubchem Id
- 56947150
- Smiles Canonical
- C1CN2C(=NC(C3C2(C1(O)O)NC(=N3)N)COC(=O)N)N
- Molecular Formula
- C10H17N7O4
- Molecular Weight
- 299.2910
- Inchikey
- RPQXVSUAYFXFJA-HGRQIUPRSA-N
- Inchi
- InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t4-,5-,10-/m0/s1
- Isomeric Smiles
- C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)NC(=N3)N)COC(=O)N)N
- Cas Id
- Ob Score
- Mol Logp
- -3.8520
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Saxitoxin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Saxitoxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Saxitoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Saxitoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Saxitoxin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Saxitoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
白塔歌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI TA GE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
35523-89-8
Role
alias
Source
HERB_v2
Preferred
No
Name
35523-89-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM190233
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM190233
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:34970
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:34970
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID3074313
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID3074313
Role
alias
Source
SymMap_v2
Preferred
No
Name
GTPL2625
Role
alias
Source
SymMap_v2
Preferred
No
Name
GTPL2625
Role
alias
Source
TCMBank
Preferred
No
Name
Gonyaulax catenella poison
Role
alias
Source
HERB_v2
Preferred
No
Name
Gonyaulax catenella poison
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mytilus californianus poison
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mytilus californianus poison
Role
alias
Source
HERB_v2
Preferred
No
Name
Q0638E899B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q0638E899B
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13028580
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL13028580
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL49687
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL49687
Role
alias
Source
SymMap_v2
Preferred
No
Name
Saxidomus giganteus poison
Role
alias
Source
itcmdb_public
Preferred
No
Name
Saxidomus giganteus poison
Role
alias
Source
HERB_v2
Preferred
No
Name
Saxitoxin hydrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Saxitoxin hydrate
Role
alias
Source
HERB_v2
Preferred
No
Name
Saxitoxin in acetic acid (determination in mussel)
Role
alias
Source
TCMBank
Preferred
No
Name
Saxitoxin in acetic acid (determination in mussel)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Saxitoxin-3H
Role
alias
Source
itcmdb_public
Preferred
No
Name
Saxitoxin-3H
Role
alias
Source
HERB_v2
Preferred
No
Name
Saxitoxin-t
Role
alias
Source
itcmdb_public
Preferred
No
Name
Saxitoxin-t
Role
alias
Source
HERB_v2
Preferred
No
Name
US9174999, Table 1, Compound 1
Role
alias
Source
TCMBank
Preferred
No
Name
US9174999, Table 1, Compound 1
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC8552277
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC8552277
Role
alias
Source
SymMap_v2
Preferred
No
Name
[(3AS,4R,10AS)-2,6-DIAMINO-10,10-DIHYDROXY-1H,3AH,4H,8H,9H-PYRROLO[1,2-C]PURIN-4-YL]METHYL CARBAMATE
Role
alias
Source
TCMBank
Preferred
No
Name
[(3AS,4R,10AS)-2,6-DIAMINO-10,10-DIHYDROXY-1H,3AH,4H,8H,9H-PYRROLO[1,2-C]PURIN-4-YL]METHYL CARBAMATE
Role
alias
Source
SymMap_v2
Preferred
No
Name
[(3AS,4R,10AS)-2-AMINO-10,10-DIHYDROXY-6-IMINO-3H,3AH,4H,5H,8H,9H-PYRROLO[1,2-C]PURIN-4-YL]METHYL CARBAMATE
Role
alias
Source
SymMap_v2
Preferred
No
Name
[(3AS,4R,10AS)-2-AMINO-10,10-DIHYDROXY-6-IMINO-3H,3AH,4H,5H,8H,9H-PYRROLO[1,2-C]PURIN-4-YL]METHYL CARBAMATE
Role
alias
Source
TCMBank
Preferred
No
Name
[(R,7aS,7bS)-2-amino-7,7-dihydroxy--imino-H,H,H,1H,5H,6H,7H,7bH-pyrrolo[1,2-c]purin--yl]methyl carbamate
Role
alias
Source
SymMap_v2
Preferred
No
Name
[(R,7aS,7bS)-2-amino-7,7-dihydroxy--imino-H,H,H,1H,5H,6H,7H,7bH-pyrrolo[1,2-c]purin--yl]methyl carbamate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白塔歌BAI TA GE35523-89-8BDBM190233CHEBI:34970DTXSID3074313GTPL2625Gonyaulax catenella poisonMytilus californianus poisonQ0638E899BSCHEMBL13028580SCHEMBL49687Saxidomus giganteus poisonSaxitoxin hydrateSaxitoxin in acetic acid (determination in mussel)Saxitoxin-3HSaxitoxin-tUS9174999, Table 1, Compound 1ZINC8552277[(3AS,4R,10AS)-2,6-DIAMINO-10,10-DIHYDROXY-1H,3AH,4H,8H,9H-PYRROLO[1,2-C]PURIN-4-YL]METHYL CARBAMATE[(3AS,4R,10AS)-2-AMINO-10,10-DIHYDROXY-6-IMINO-3H,3AH,4H,5H,8H,9H-PYRROLO[1,2-C]PURIN-4-YL]METHYL CARBAMATE[(R,7aS,7bS)-2-amino-7,7-dihydroxy--imino-H,H,H,1H,5H,6H,7H,7bH-pyrrolo[1,2-c]purin--yl]methyl carbamate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043252
Npass
NPC305648
Tcmid
19416
Sym Map
SMIT17618
Pub Chem
56947150
Tcmbank
TCMBANKIN040699
Etcm Ingredient
Saxitoxin
Itcmdb Generated
ITX-INGREDIENT-93CD30665D6F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t4-,5-,10-/m0/s1
Mol Wt
299.2910000000001
Mol Log P
-3.851999999999999
Version
v1,v2
In Ch Ikey
RPQXVSUAYFXFJA-HGRQIUPRSA-N
Suppress
0
Tcm Name
白塔歌
Tcm Name2
BAI TA GE
Mol2 Path
/TCM_database/2007_3d_all/19431.mol2
Reference
658, 5507
Num Hdonors
6
Drug Likeness
0.28
Num Hacceptors
10
Isomeric Smiles
C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)NC(=N3)N)COC(=O)N)N
Canonical Smiles
C1CN2C(=NC(C3C2(C1(O)O)NC(=N3)N)COC(=O)N)N
Herb Alias Names
35523-89-8Gonyaulax catenella poisonSaxidomus giganteus poisonMytilus californianus poisonSaxitoxin-tCHEBI:34970Q0638E899BSaxitoxin hydrateSaxitoxin-3H
Molecular Weight
299.130
Molecular Weight
299.29 g/mol
Molecular Formula
C10H17N7O4
Molecular Formula
C10H17N7O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.926
Quantitative Estimate Of Drug Likeness（Qed）
0.280