Relationship Network
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Herb: 2Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13501
- Core Entity Id
- 18176
- Source Entity Count
- 1
- Preferred Name
- Calystegine b2
- Name En
- Pubchem Id
- 10559162
- Smiles Canonical
- C1CC2(C(C(C(C1N2)O)O)O)O
- Molecular Formula
- C7H13NO4
- Molecular Weight
- 175.1840
- Inchikey
- FXFBVZOJVHCEDO-IBISWUOJSA-N
- Inchi
- InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1
- Isomeric Smiles
- C1C[C@]2([C@H]([C@@H]([C@H]([C@@H]1N2)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.4767
- Num H Donors
- 5
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.2810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calystegine B2
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Calystegine B2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Calystegine B2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Calystegine b2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Calystegine b2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
桑枝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SANG ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
White Mulberry Branch
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3,4-Tetrahydroxy-nor-tropane
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,3,4-Tetrahydroxy-nor-tropane
Role
alias
Source
itcmdb_public
Preferred
No
Name
127414-85-1
Role
alias
Source
HERB_v2
Preferred
No
Name
127414-85-1
Role
alias
Source
TCMBank
Preferred
No
Name
127414-85-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
184046-85-3
Role
alias
Source
TCMBank
Preferred
No
Name
8-Aza-bicyclo[3.2.1]octane-1,2,3,4-tetraol
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Aza-bicyclo[3.2.1]octane-1,2,3,4-tetraol
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Azabicyclo(3.2.1)octane-1,2,3,4-tetrol, (1R,2S,3R,4R,5R)-
Role
alias
Source
TCMBank
Preferred
No
Name
8-Azabicyclo[3.2.1]octane-1,2,3,4-tetrol, (1R,2S,3R,4S,5R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Azabicyclo[3.2.1]octane-1,2,3,4-tetrol, (1R,2S,3R,4S,5R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50002909
Role
alias
Source
TCMBank
Preferred
No
Name
CGB
Role
alias
Source
itcmdb_public
Preferred
No
Name
CGB
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3233945
Role
alias
Source
TCMBank
Preferred
No
Name
Calystegin B2
Role
alias
Source
TCMBank
Preferred
No
Name
Calystegine B(2)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calystegine B(2)
Role
alias
Source
HERB_v2
Preferred
No
Name
Calystegine B4
Role
alias
Source
TCMBank
Preferred
No
Name
Nortropanoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nortropanoline
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
桑枝SANG ZHIWhite Mulberry Branch(1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol(1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL1,2,3,4-Tetrahydroxy-nor-tropane127414-85-1184046-85-38-Aza-bicyclo[3.2.1]octane-1,2,3,4-tetraol8-Azabicyclo(3.2.1)octane-1,2,3,4-tetrol, (1R,2S,3R,4R,5R)-8-Azabicyclo[3.2.1]octane-1,2,3,4-tetrol, (1R,2S,3R,4S,5R)-BDBM50002909CGBCHEMBL3233945Calystegin B2Calystegine B(2)Calystegine B4Nortropanoline
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019437
Npass
NPC28959
Tcmid
3010
Sym Map
SMIT14553
Pub Chem
105591621244341461568433693124384346443000
Tcmbank
TCMBANKIN042127
Etcm Ingredient
Calystegine B2
Itcmdb Generated
ITX-INGREDIENT-B3C15C6FED25
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1
Mol Wt
175.184
Mol Log P
-2.476699999999999
Version
v1,v2
In Ch Ikey
FXFBVZOJVHCEDO-IBISWUOJSA-N
Suppress
0
Tcm Name
桑枝
Tcm Name2
SANG ZHI
Mol2 Path
/TCM_database/2007_3d_all/03010.mol2
Reference
2170, 2513
Num Hdonors
5
Tcm Name En
White Mulberry Branch
Drug Likeness
0.281
Num Hacceptors
5
Isomeric Smiles
C1C[C@]2([C@H]([C@@H]([C@H]([C@@H]1N2)O)O)O)O
Canonical Smiles
C1CC2(C(C(C(C1N2)O)O)O)O
Herb Alias Names
127414-85-1Calystegine B(2)(1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol(1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL1,2,3,4-Tetrahydroxy-nor-tropane8-Azabicyclo[3.2.1]octane-1,2,3,4-tetrol, (1R,2S,3R,4S,5R)-8-Aza-bicyclo[3.2.1]octane-1,2,3,4-tetraolNortropanolineCGB
Molecular Weight
175.080
Molecular Weight
175.18 g/mol
Molecule Formula
C7H13NO4
Molecular Formula
C7H13NO4
Molecular Formula
C7H13NO4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.138
Quantitative Estimate Of Drug Likeness（Qed）
0.281