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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33729
- Core Entity Id
- 40687
- Source Entity Count
- 1
- Preferred Name
- Spiradine f
- Name En
- Pubchem Id
- 138113922
- Smiles Canonical
- CC(=O)OC1C2C3(CCCC24C5CC6CCC5(C1OC4N7C3OCC7)CC6=C)C
- Molecular Formula
- C24H33NO4
- Molecular Weight
- 399.5310
- Inchikey
- HSZMQRORNAEJTB-YBUCERMMSA-N
- Inchi
- InChI=1S/C24H33NO4/c1-13-12-23-8-5-15(13)11-16(23)24-7-4-6-22(3)18(24)17(28-14(2)26)19(23)29-21(24)25-9-10-27-20(22)25/h15-21H,1,4-12H2,2-3H3/t15-,16+,17-,18+,19+,20-,21?,22+,23+,24+/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1[C@@H]2[C@]3(CCC[C@@]24[C@@H]5C[C@@H]6CC[C@@]5([C@@H]1OC4N7[C@H]3OCC7)CC6=C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.4839
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spiradine F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Spiradine f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spiradine f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
spiradine f
Role
preferred
Source
TCMBank
Preferred
Yes
Name
21040-64-2
Role
alias
Source
HERB_v2
Preferred
No
Name
21040-64-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9554
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9554
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Acetylspiradine G
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Acetylspiradine G
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiradin F
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiradin F
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiradine G acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiradine G acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,5S,7R,8R,12R,13S,20S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-20-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2R,5S,7R,8R,12R,13S,20S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-20-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
21040-64-2FS-9554O-Acetylspiradine GSpiradin FSpiradine G acetate[(1S,2R,5S,7R,8R,12R,13S,20S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-20-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044535
Tcmid
20163
Pub Chem
13811392291895271
Tcmbank
TCMBANKIN016938
Etcm Ingredient
Spiradine F
Itcmdb Generated
ITX-INGREDIENT-6CB2AA2A983F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H33NO4/c1-13-12-23-8-5-15(13)11-16(23)24-7-4-6-22(3)18(24)17(28-14(2)26)19(23)29-21(24)25-9-10-27-20(22)25/h15-21H,1,4-12H2,2-3H3/t15-,16+,17-,18+,19+,20-,21?,22+,23+,24+/m0/s1
Mol Wt
399.5310000000002
Smiles
CC(=O)OC1C2C3(CCCC24C5CC6CCC5(C1OC4N7C3OCC7)CC6=C)C
Mol Log P
3.483900000000003
In Ch Ikey
HSZMQRORNAEJTB-YBUCERMMSA-N
Num Hdonors
0
Drug Likeness
0.499
Num Hacceptors
5
Isomeric Smiles
CC(=O)O[C@H]1[C@@H]2[C@]3(CCC[C@@]24[C@@H]5C[C@@H]6CC[C@@]5([C@@H]1OC4N7[C@H]3OCC7)CC6=C)C
Canonical Smiles
CC(=O)OC1C2C3(CCCC24C5CC6CCC5(C1OC4N7C3OCC7)CC6=C)C
Herb Alias Names
21040-64-2[(1S,2R,5S,7R,8R,12R,13S,20S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-20-yl] acetateO-Acetylspiradine GSpiradin FSpiradine G acetateFS-9554
Molecular Weight
399.240
Molecular Weight
399.5 g/mol
Molecular Formula
C24H33NO4
Molecular Formula
C24H33NO4
Molecular Formula
C24H33NO4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.873
Quantitative Estimate Of Drug Likeness（Qed）
0.499