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
- 11688
- Core Entity Id
- 16161
- Source Entity Count
- 1
- Preferred Name
- Assamicadine
- Name En
- Pubchem Id
- 182761
- Smiles Canonical
- CC1C(=O)OC(C1(C)C(=O)OCC2=CCN3C2C(CC3)O)C
- Molecular Formula
- C16H23NO5
- Molecular Weight
- 309.3620
- Inchikey
- ZUGXHQOKJKNPFK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H23NO5/c1-9-14(19)22-10(2)16(9,3)15(20)21-8-11-4-6-17-7-5-12(18)13(11)17/h4,9-10,12-13,18H,5-8H2,1-3H3
- Isomeric Smiles
- CC1C(=O)OC(C1(C)C(=O)OCC2=CCN3C2C(CC3)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.4925
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Assamicadine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Assamicadine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
assamicadine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Assamicadine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Assamicadine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1-Hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2,3,4-trimethyl-5-oxooxolane-3-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1-Hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2,3,4-trimethyl-5-oxooxolane-3-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1-Hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2,3,4-trimethyl-5-oxotetrahydrofuran-3-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1-Hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2,3,4-trimethyl-5-oxotetrahydrofuran-3-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3,4-trimethyl-5-oxooxolane-3-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3,4-trimethyl-5-oxooxolane-3-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
126260-96-6
Role
alias
Source
HERB_v2
Preferred
No
Name
126260-96-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040736080
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040736080
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60925482
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60925482
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Assamicadine(1-Hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2,3,4-trimethyl-5-oxooxolane-3-carboxylate(1-Hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2,3,4-trimethyl-5-oxotetrahydrofuran-3-carboxylate(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3,4-trimethyl-5-oxooxolane-3-carboxylate126260-96-6AKOS040736080DTXSID60925482
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017164
Tcmid
1912
Pub Chem
182761
Tcmbank
TCMBANKIN045609
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H23NO5/c1-9-14(19)22-10(2)16(9,3)15(20)21-8-11-4-6-17-7-5-12(18)13(11)17/h4,9-10,12-13,18H,5-8H2,1-3H3
Mol Wt
309.3620000000001
Smiles
CC1C(=O)OC(C1(C)C(=O)OCC2=CCN3C2C(CC3)O)C
Mol Log P
0.4924999999999998
In Ch Ikey
ZUGXHQOKJKNPFK-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/01912.mol2
Reference
660
Num Hdonors
1
Drug Likeness
0.604
Num Hacceptors
6
Isomeric Smiles
CC1C(=O)OC(C1(C)C(=O)OCC2=CCN3C2C(CC3)O)C
Canonical Smiles
CC1C(=O)OC(C1(C)C(=O)OCC2=CCN3C2C(CC3)O)C
Herb Alias Names
126260-96-6(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3,4-trimethyl-5-oxooxolane-3-carboxylate(-)-AssamicadineDTXSID60925482AKOS040736080(1-Hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2,3,4-trimethyl-5-oxooxolane-3-carboxylate(1-Hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2,3,4-trimethyl-5-oxotetrahydrofuran-3-carboxylate
Molecular Weight
309.36 g/mol
Molecular Formula
C16H23NO5
Molecular Formula
C16H23NO5
Num Rotatable Bonds
3