Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33724
- Core Entity Id
- 40681
- Source Entity Count
- 1
- Preferred Name
- Spiradine a
- Name En
- Pubchem Id
- 441756
- Smiles Canonical
- CC12CCCC34C1C5(CC67C3C(=O)C(CC6C4N5C2)C(=C)C7)O
- Molecular Formula
- C20H25NO2
- Molecular Weight
- 311.4250
- Inchikey
- YWJLOJZDBLDKSA-MLJITFGKSA-N
- Inchi
- InChI=1S/C20H25NO2/c1-10-7-18-8-20(23)16-17(2)4-3-5-19(16)14(18)13(22)11(10)6-12(18)15(19)21(20)9-17/h11-12,14-16,23H,1,3-9H2,2H3/t11-,12?,14-,15?,16-,17+,18+,19+,20+/m1/s1
- Isomeric Smiles
- C[C@@]12CCC[C@]34[C@@H]1[C@]5(C[C@]67[C@H]3C(=O)[C@H](CC6C4N5C2)C(=C)C7)O
- Cas Id
- 19741-46-9
- Ob Score
- 113.5246
- Mol Logp
- 2.3506
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spiradine A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Spiradine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Spiradine A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Spiradine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spiradine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1S,5R,11R,14S,16S,17R,18R)-16-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo(9.6.2.01,8.05,17.07,16.09,14.014,18)nonadecan-19-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,5R,11R,14S,16S,17R,18R)-16-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-one
Role
alias
Source
HERB_v2
Preferred
No
Name
19741-46-9
Role
alias
Source
HERB_v2
Preferred
No
Name
19741-46-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxyhetisan-11-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxyhetisan-11-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9BLV
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9BLV
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08708
Role
alias
Source
HERB_v2
Preferred
No
Name
C08708
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9234
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9234
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID70282715
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID70282715
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20331621
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20331621
Role
alias
Source
HERB_v2
Preferred
No
Name
spiradine a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,5R,11R,14S,16S,17R,18R)-16-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo(9.6.2.01,8.05,17.07,16.09,14.014,18)nonadecan-19-one(1S,5R,11R,14S,16S,17R,18R)-16-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-one19741-46-96-Hydroxyhetisan-11-oneAC1L9BLVC08708CHEBI:9234DTXCID70282715DTXSID20331621
Cross References
Trusted external identifiers retained for this final record.
Cas
19741-46-9
Herb
HBIN044531
Tcmid
20159
Tcmsp
MOL012940
Sym Map
SMIT13656SMIT17777
Pub Chem
441756
Tcmbank
TCMBANKIN023180
Etcm Ingredient
Spiradine A
Itcmdb Generated
ITX-INGREDIENT-E386C3EC4C5F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H25NO2/c1-10-7-18-8-20(23)16-17(2)4-3-5-19(16)14(18)13(22)11(10)6-12(18)15(19)21(20)9-17/h11-12,14-16,23H,1,3-9H2,2H3/t11-,12?,14-,15?,16-,17+,18+,19+,20+/m1/s1
Mol Wt
311.4250000000001
Cas Id
19741-46-9
Smiles
CC12CCCC34C1C5(CC67C3C(=O)C(CC6C4N5C2)C(=C)C7)O
Mol Log P
2.350600000000001
Version
v1,v2
In Ch Ikey
YWJLOJZDBLDKSA-MLJITFGKSA-N
Ob Score
113.524605113.5246051113.525
Suppress
1
Num Hdonors
1
Drug Likeness
0.698
Num Hacceptors
3
Isomeric Smiles
C[C@@]12CCC[C@]34[C@@H]1[C@]5(C[C@]67[C@H]3C(=O)[C@H](CC6C4N5C2)C(=C)C7)O
Molecule Weight
311.46
Canonical Smiles
CC12CCCC34C1C5(CC67C3C(=O)C(CC6C4N5C2)C(=C)C7)O
Herb Alias Names
6-Hydroxyhetisan-11-one19741-46-9DTXSID20331621C08708(1S,5R,11R,14S,16S,17R,18R)-16-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-oneAC1L9BLV(1S,5R,11R,14S,16S,17R,18R)-16-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo(9.6.2.01,8.05,17.07,16.09,14.014,18)nonadecan-19-oneCHEBI:9234DTXCID70282715
Molecular Weight
311.190
Molecular Weight
311.42
Molecular Formula
C20H25NO2
Molecular Formula
C20H25NO2
Molecular Formula
C20H25NO2
Num Rotatable Bonds
0
Link Ingredient Id
13656.0
Fda Maximum Daily Dose (Fdamdd)
0.932
Quantitative Estimate Of Drug Likeness（Qed）
0.747