Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17350
- Core Entity Id
- 22453
- Source Entity Count
- 1
- Preferred Name
- Dioscorine
- Name En
- Pubchem Id
- 101289683
- Smiles Canonical
- CC1=CC(=O)OC2(C1)CC3CCC2CN3C
- Molecular Formula
- C13H19NO2
- Molecular Weight
- 221.3000
- Inchikey
- YBQKKTNDAXVYGX-WZRBSPASSA-N
- Inchi
- InChI=1S/C13H19NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h5,10-11H,3-4,6-8H2,1-2H3/t10-,11-,13+/m1/s1
- Isomeric Smiles
- CC1=CC(=O)O[C@@]2(C1)C[C@H]3CC[C@@H]2CN3C
- Cas Id
- 3329-91-7
- Ob Score
- Mol Logp
- 1.7325
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dioscorine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dioscorine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dioscorine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dioscorine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
dioscorine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3329-91-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
3329-91-7
Role
alias
Source
HERB_v2
Preferred
No
Name
DIOSCOREINUM
Role
alias
Source
itcmdb_public
Preferred
No
Name
DIOSCOREINUM
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00877299
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00877299
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 3481
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 3481
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 107662
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 107662
Role
alias
Source
HERB_v2
Preferred
No
Name
Q4HFK9JJ1M
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q4HFK9JJ1M
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(2-azabicyclo(2.2.2)octane-5,2'-(2H)pyran)-6'(3'H)-one, 2,4'-dimethyl-, (1R-(1alpha,4alpha,5alpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(2-azabicyclo(2.2.2)octane-5,2'-(2H)pyran)-6'(3'H)-one, 2,4'-dimethyl-, (1R-(1alpha,4alpha,5alpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-Q4HFK9JJ1M
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-Q4HFK9JJ1M
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3329-91-7DIOSCOREINUMDTXSID00877299HSDB 3481NSC 107662Q4HFK9JJ1MSpiro(2-azabicyclo(2.2.2)octane-5,2'-(2H)pyran)-6'(3'H)-one, 2,4'-dimethyl-, (1R-(1alpha,4alpha,5alpha))-UNII-Q4HFK9JJ1M
Cross References
Trusted external identifiers retained for this final record.
Cas
3329-91-7
Herb
HBIN024152
Tcmid
6438
Sym Map
SMIT23626
Tcm Id
22433224344841
Pub Chem
101289683442635
Tcmbank
TCMBANKIN012129
Etcm Ingredient
Dioscorine
Itcmdb Generated
ITX-INGREDIENT-34BD6EDAB1EFITX-INGREDIENT-C8CDD28E87FC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H19NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h5,10-11H,3-4,6-8H2,1-2H3/t10-,11-,13+/m1/s1
Mol Wt
221.3
Cas Id
3329-91-7
Smiles
CC1=CC(=O)OC2(C1)CC3CCC2CN3C
Mol Log P
1.7325
Version
v2
In Ch Ikey
YBQKKTNDAXVYGX-WZRBSPASSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.583
Num Hacceptors
3
Isomeric Smiles
CC1=CC(=O)O[C@@]2(C1)C[C@H]3CC[C@@H]2CN3C
Canonical Smiles
CC1=CC(=O)OC2(C1)CC3CCC2CN3C
Herb Alias Names
3329-91-7UNII-Q4HFK9JJ1MQ4HFK9JJ1MDIOSCOREINUMHSDB 3481NSC 107662DTXSID00877299NSC-107662Spiro(2-azabicyclo(2.2.2)octane-5,2'-(2H)pyran)-6'(3'H)-one, 2,4'-dimethyl-, (1R-(1alpha,4alpha,5alpha))-
Molecular Weight
221.140
Molecular Weight
221.3
Molecular Formula
C13H19NO2
Molecular Formula
C13H19NO2
Molecular Formula
C13H19NO2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.922
Quantitative Estimate Of Drug Likeness（Qed）
0.583