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
- 10922
- Core Entity Id
- 15303
- Source Entity Count
- 1
- Preferred Name
- Annotinine
- Name En
- Pubchem Id
- 11213
- Smiles Canonical
- CC1CC23C14C5CC(C2CCCN3CC6C4O6)OC5=O
- Molecular Formula
- C16H21NO3
- Molecular Weight
- 275.3480
- Inchikey
- MVITYUVPZPGMRM-RLFDSYHXSA-N
- Inchi
- InChI=1S/C16H21NO3/c1-8-6-15-9-3-2-4-17(15)7-12-13(19-12)16(8,15)10-5-11(9)20-14(10)18/h8-13H,2-7H2,1H3/t8?,9-,10-,11-,12-,13-,15+,16+/m1/s1
- Isomeric Smiles
- CC1C[C@@]23[C@]14[C@@H]5C[C@H]([C@H]2CCCN3C[C@@H]6[C@H]4O6)OC5=O
- Cas Id
- Ob Score
- Mol Logp
- 1.1897
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Annotinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Annotinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
annotinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2S,4R,10S,11R,14S,17S)-15-methyl-3,12-dioxa-6-azahexacyclo[8.4.3.111,14.01,17.02,4.06,17]octadecan-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,4R,10S,11R,14S,17S)-15-methyl-3,12-dioxa-6-azahexacyclo[8.4.3.111,14.01,17.02,4.06,17]octadecan-13-one
Role
alias
Source
HERB_v2
Preferred
No
Name
559-49-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
559-49-9
Role
alias
Source
HERB_v2
Preferred
No
Name
C09855
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09855
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2744
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2744
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094253
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094253
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27105801
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105801
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2S,4R,10S,11R,14S,17S)-15-methyl-3,12-dioxa-6-azahexacyclo[8.4.3.111,14.01,17.02,4.06,17]octadecan-13-one559-49-9C09855CHEBI:2744NS00094253Q27105801
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016240
Tcmid
1333
Tcm Id
21556215576752
Pub Chem
11213
Tcmbank
TCMBANKIN024485
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H21NO3/c1-8-6-15-9-3-2-4-17(15)7-12-13(19-12)16(8,15)10-5-11(9)20-14(10)18/h8-13H,2-7H2,1H3/t8?,9-,10-,11-,12-,13-,15+,16+/m1/s1
Mol Wt
275.348
Smiles
CC1CC23C14C5CC(C2CCCN3CC6C4O6)OC5=O
Mol Log P
1.1897
In Ch Ikey
MVITYUVPZPGMRM-RLFDSYHXSA-N
Num Hdonors
0
Drug Likeness
0.492
Num Hacceptors
4
Isomeric Smiles
CC1C[C@@]23[C@]14[C@@H]5C[C@H]([C@H]2CCCN3C[C@@H]6[C@H]4O6)OC5=O
Canonical Smiles
CC1CC23C14C5CC(C2CCCN3CC6C4O6)OC5=O
Herb Alias Names
(1R,2S,4R,10S,11R,14S,17S)-15-methyl-3,12-dioxa-6-azahexacyclo[8.4.3.111,14.01,17.02,4.06,17]octadecan-13-one559-49-9CHEBI:2744NS00094253C09855Q27105801
Molecular Weight
275.34 g/mol
Molecular Formula
C16H21NO3
Molecular Formula
C16H21NO3
Num Rotatable Bonds
0