Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Reference: 1Target: 10Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13886
- Core Entity Id
- 18603
- Source Entity Count
- 1
- Preferred Name
- Castanospermine
- Name En
- Pubchem Id
- 54445
- Smiles Canonical
- C1CN2CC(C(C(C2C1O)O)O)O
- Molecular Formula
- C8H15NO4
- Molecular Weight
- 189.2110
- Inchikey
- JDVVGAQPNNXQDW-TVNFTVLESA-N
- Inchi
- InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1
- Isomeric Smiles
- C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.4821
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Castanospermine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Castanospermine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
castanospermine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,6S,7R,8R,8aR)-1,6,7,8-Tetrahydroxyindolizidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,6S,7R,8R,8aR)-1,6,7,8-Tetrahydroxyindolizidine
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,6S,7R,8R,8aR)-octahydroindolizine-1,6,7,8-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,6S,7R,8R,8aR)-octahydroindolizine-1,6,7,8-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6,7,8-Tetrahydroxyoctahydroindolizine
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6,7,8-Tetrahydroxyoctahydroindolizine
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Diepicastanospermine
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Diepicastanospermine
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Epicastanospermine
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Epicastanospermine
Role
alias
Source
HERB_v2
Preferred
No
Name
79831-76-8
Role
alias
Source
HERB_v2
Preferred
No
Name
79831-76-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Castinospermine
Role
alias
Source
HERB_v2
Preferred
No
Name
Castinospermine
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00017555
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00017555
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol(1S,6S,7R,8R,8aR)-1,6,7,8-Tetrahydroxyindolizidine(1S,6S,7R,8R,8aR)-octahydroindolizine-1,6,7,8-tetrol1,6,7,8-Tetrahydroxyoctahydroindolizine6,7-Diepicastanospermine6-Epicastanospermine79831-76-8CastinospermineMFCD00017555
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019897
Npass
NPC126664
Tcm Id
21819
Pub Chem
54445
Tcmbank
TCMBANKIN001582
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1
Mol Wt
189.211
Smiles
C1CN2CC(C(C(C2C1O)O)O)O
Mol Log P
-2.482099999999999
In Ch Ikey
JDVVGAQPNNXQDW-TVNFTVLESA-N
Num Hdonors
4
Drug Likeness
0.339
Num Hacceptors
5
Isomeric Smiles
C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O
Canonical Smiles
C1CN2CC(C(C(C2C1O)O)O)O
Herb Alias Names
79831-76-8Castinospermine1,6,7,8-Tetrahydroxyoctahydroindolizine(1S,6S,7R,8R,8aR)-1,6,7,8-Tetrahydroxyindolizidine6,7-Diepicastanospermine6-EpicastanospermineMFCD00017555(1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol(1S,6S,7R,8R,8aR)-octahydroindolizine-1,6,7,8-tetrol
Molecular Weight
189.21 g/mol
Molecular Formula
C8H15NO4
Molecular Formula
C8H15NO4
Num Rotatable Bonds
0