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
- 10921
- Core Entity Id
- 15302
- Source Entity Count
- 1
- Preferred Name
- Annotine
- Name En
- Pubchem Id
- 442468
- Smiles Canonical
- CC12CC34C5CCCN3CC=CC4(C1CC5OC2=O)O
- Molecular Formula
- C16H21NO3
- Molecular Weight
- 275.3480
- Inchikey
- AAZRLGLWPJJDGC-KPYWPBPJSA-N
- Inchi
- InChI=1S/C16H21NO3/c1-14-9-15-10-4-2-6-17(15)7-3-5-16(15,19)12(14)8-11(10)20-13(14)18/h3,5,10-12,19H,2,4,6-9H2,1H3/t10-,11-,12-,14?,15+,16+/m1/s1
- Isomeric Smiles
- CC12C[C@@]34[C@@H]5CCCN3CC=C[C@@]4([C@@H]1C[C@H]5OC2=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.0934
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Annotine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Annotine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
annotine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,10S,11R,13R)-10-hydroxy-16-methyl-14-oxa-6-azapentacyclo[8.7.0.01,6.02,13.011,16]heptadec-8-en-15-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,10S,11R,13R)-10-hydroxy-16-methyl-14-oxa-6-azapentacyclo[8.7.0.01,6.02,13.011,16]heptadec-8-en-15-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4,6,6-trimethylbicyclo[3.1.1]hept-3-en-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,6,6-trimethylbicyclo[3.1.1]hept-3-en-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5096-59-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
5096-59-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9CVZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CVZ
Role
alias
Source
HERB_v2
Preferred
No
Name
C09852
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09852
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2743
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2743
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID80282928
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID80282928
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30331834
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30331834
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,2S,10S,11R,13R)-10-hydroxy-16-methyl-14-oxa-6-azapentacyclo[8.7.0.01,6.02,13.011,16]heptadec-8-en-15-one4,6,6-trimethylbicyclo[3.1.1]hept-3-en-7-one5096-59-3AC1L9CVZC09852CHEBI:2743DTXCID80282928DTXSID30331834
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016239
Tcmid
1332
Pub Chem
442468
Tcmbank
TCMBANKIN026510
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H21NO3/c1-14-9-15-10-4-2-6-17(15)7-3-5-16(15,19)12(14)8-11(10)20-13(14)18/h3,5,10-12,19H,2,4,6-9H2,1H3/t10-,11-,12-,14?,15+,16+/m1/s1
Mol Wt
275.348
Smiles
CC12CC34C5CCCN3CC=CC4(C1CC5OC2=O)O
Mol Log P
1.0934
In Ch Ikey
AAZRLGLWPJJDGC-KPYWPBPJSA-N
Num Hdonors
1
Drug Likeness
0.531
Num Hacceptors
4
Isomeric Smiles
CC12C[C@@]34[C@@H]5CCCN3CC=C[C@@]4([C@@H]1C[C@H]5OC2=O)O
Canonical Smiles
CC12CC34C5CCCN3CC=CC4(C1CC5OC2=O)O
Herb Alias Names
5096-59-3DTXSID30331834C09852(1S,2S,10S,11R,13R)-10-hydroxy-16-methyl-14-oxa-6-azapentacyclo[8.7.0.01,6.02,13.011,16]heptadec-8-en-15-one4,6,6-trimethylbicyclo[3.1.1]hept-3-en-7-one4,6,6-trimethylbicyclo(3.1.1)hept-3-en-7-oneAC1L9CVZCHEBI:2743DTXCID80282928
Molecular Weight
275.34 g/mol
Molecular Formula
C16H21NO3
Molecular Formula
C16H21NO3
Num Rotatable Bonds
0