ITCMDBv1
IngredientID 25207

Lyconnotine

C17H25NO3

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25207
Core Entity Id
31211
Source Entity Count
1
Preferred Name
Lyconnotine
Name En
Pubchem Id
442487
Smiles Canonical
CC(CC12C3CCCN1CC=CC2=CCC3O)C(=O)OC
Molecular Formula
C17H25NO3
Molecular Weight
291.3910
Inchikey
YHPKLMGYAYSJRU-UYPCIZBGSA-N
Inchi
InChI=1S/C17H25NO3/c1-12(16(20)21-2)11-17-13-5-3-9-18(17)10-4-6-14(17)15(19)8-7-13/h3,5,7,12,14-15,19H,4,6,8-11H2,1-2H3/t12?,14-,15-,17-/m1/s1
Isomeric Smiles
CC(C[C@@]12[C@@H]3CCCN1CC=CC2=CC[C@H]3O)C(=O)OC
Cas Id
Ob Score
Mol Logp
1.8972
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
3
Drug Likeness
0.8070
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Lyconnotine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lyconnotine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lyconnotine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
单穗石松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAN SUI SHI SONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Interrupted Clubmoss
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
6900-93-2
Role
alias
Source
HERB_v2
Preferred
No
Name
6900-93-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09881
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09881
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6595
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6595
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID30282938
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID30282938
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80331844
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80331844
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (2S)-3-((8R,9S,13S)-8-hydroxy-1-azatricyclo(7.3.1.0,)trideca-3,5-dien-13-yl)-2-methylpropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (2S)-3-[(8R,9S,13S)-8-hydroxy-1-azatricyclo[7.3.1.0,]trideca-3,5-dien-13-yl]-2-methylpropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 3-[(8R,9S,13S)-8-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5-dien-13-yl]-2-methylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 3-[(8R,9S,13S)-8-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5-dien-13-yl]-2-methylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

单穗石松DAN SUI SHI SONGInterrupted Clubmoss6900-93-2C09881CHEBI:6595DTXCID30282938DTXSID80331844Methyl (2S)-3-((8R,9S,13S)-8-hydroxy-1-azatricyclo(7.3.1.0,)trideca-3,5-dien-13-yl)-2-methylpropanoic acidMethyl (2S)-3-[(8R,9S,13S)-8-hydroxy-1-azatricyclo[7.3.1.0,]trideca-3,5-dien-13-yl]-2-methylpropanoic acidmethyl 3-[(8R,9S,13S)-8-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5-dien-13-yl]-2-methylpropanoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN033959
Npass
NPC33061
Tcmid
13193
Pub Chem
442487
Tcmbank
TCMBANKIN042134

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C17H25NO3/c1-12(16(20)21-2)11-17-13-5-3-9-18(17)10-4-6-14(17)15(19)8-7-13/h3,5,7,12,14-15,19H,4,6,8-11H2,1-2H3/t12?,14-,15-,17-/m1/s1
Mol Wt
291.3910000000001
Mol Log P
1.8972
In Ch Ikey
YHPKLMGYAYSJRU-UYPCIZBGSA-N
Tcm Name
单穗石松
Tcm Name2
DAN SUI SHI SONG
Mol2 Path
/TCM_database/2007_3d_all/13200.mol2
Reference
660
Num Hdonors
1
Tcm Name En
Interrupted Clubmoss
Drug Likeness
0.807
Num Hacceptors
4
Isomeric Smiles
CC(C[C@@]12[C@@H]3CCCN1CC=CC2=CC[C@H]3O)C(=O)OC
Canonical Smiles
CC(CC12C3CCCN1CC=CC2=CCC3O)C(=O)OC
Herb Alias Names
6900-93-2DTXSID80331844methyl 3-[(8R,9S,13S)-8-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5-dien-13-yl]-2-methylpropanoateC09881Methyl (2S)-3-((8R,9S,13S)-8-hydroxy-1-azatricyclo(7.3.1.0,)trideca-3,5-dien-13-yl)-2-methylpropanoic acidMethyl (2S)-3-[(8R,9S,13S)-8-hydroxy-1-azatricyclo[7.3.1.0,]trideca-3,5-dien-13-yl]-2-methylpropanoic acidmethyl 3-((8R,9S,13S)-8-hydroxy-1-azatricyclo(7.3.1.05,13)trideca-3,5-dien-13-yl)-2-methylpropanoateCHEBI:6595DTXCID30282938
Molecular Weight
291.4 g/mol
Molecular Formula
C17H25NO3
Num Rotatable Bonds
3