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
- 21710
- Core Entity Id
- 27317
- Source Entity Count
- 1
- Preferred Name
- Huperzinine
- Name En
- Pubchem Id
- 195296
- Smiles Canonical
- CC1=CC2CC3=C(C=CC(=O)N3)C(C1)(C2C=C)N(C)C
- Molecular Formula
- C17H22N2O
- Molecular Weight
- 270.3760
- Inchikey
- GDGWMBXSNPMXBY-OGHNNQOOSA-N
- Inchi
- InChI=1S/C17H22N2O/c1-5-13-12-8-11(2)10-17(13,19(3)4)14-6-7-16(20)18-15(14)9-12/h5-8,12-13H,1,9-10H2,2-4H3,(H,18,20)/t12-,13+,17+/m0/s1
- Isomeric Smiles
- CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@](C1)([C@@H]2C=C)N(C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.4563
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Huperzinine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Huperzinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Huperzinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Huperzinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
huperzinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,9R,13R)-1-(dimethylamino)-13-ethenyl-11-methyl-6-azatricyclo(7.3.1.02,7)trideca-2(7),3,10-trien-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,9R,13R)-1-(dimethylamino)-13-ethenyl-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
119188-49-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
119188-49-7
Role
alias
Source
HERB_v2
Preferred
No
Name
5,9-Methanocycloocta(b)pyridin-2(1H)-one, 5-(dimethylamino)-11-ethenyl-5,6,9,10-tetrahydro-7-methyl-, (5R-(5alpha,9beta,11R*))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,9-Methanocycloocta(b)pyridin-2(1H)-one, 5-(dimethylamino)-11-ethenyl-5,6,9,10-tetrahydro-7-methyl-, (5R-(5alpha,9beta,11R*))-
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(Dimethylamino)-11-ethenyl-7-methyl-5,6,9,10-tetrahydro-5,9-methanocycloocta[b]pyridin-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(Dimethylamino)-11-ethenyl-7-methyl-5,6,9,10-tetrahydro-5,9-methanocycloocta[b]pyridin-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL470349
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL470349
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90922883
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90922883
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,9R,13R)-1-(dimethylamino)-13-ethenyl-11-methyl-6-azatricyclo(7.3.1.02,7)trideca-2(7),3,10-trien-5-one(1R,9R,13R)-1-(dimethylamino)-13-ethenyl-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one119188-49-75,9-Methanocycloocta(b)pyridin-2(1H)-one, 5-(dimethylamino)-11-ethenyl-5,6,9,10-tetrahydro-7-methyl-, (5R-(5alpha,9beta,11R*))-5-(Dimethylamino)-11-ethenyl-7-methyl-5,6,9,10-tetrahydro-5,9-methanocycloocta[b]pyridin-2-olCHEMBL470349DTXSID90922883
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029635
Npass
NPC111709
Tcmid
9688
Sym Map
SMIT24462
Pub Chem
195296
Tcmbank
TCMBANKIN009504
Etcm Ingredient
Huperzinine
Itcmdb Generated
ITX-INGREDIENT-4DFBCA45CD5DITX-INGREDIENT-844F7FD69D4B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H22N2O/c1-5-13-12-8-11(2)10-17(13,19(3)4)14-6-7-16(20)18-15(14)9-12/h5-8,12-13H,1,9-10H2,2-4H3,(H,18,20)/t12-,13+,17+/m0/s1
Mol Wt
270.376
Smiles
CC1=CC2CC3=C(C=CC(=O)N3)C(C1)(C2C=C)N(C)C
Mol Log P
2.456300000000001
Version
v2
In Ch Ikey
GDGWMBXSNPMXBY-OGHNNQOOSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.838
Num Hacceptors
2
Isomeric Smiles
CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@](C1)([C@@H]2C=C)N(C)C
Canonical Smiles
CC1=CC2CC3=C(C=CC(=O)N3)C(C1)(C2C=C)N(C)C
Herb Alias Names
119188-49-7(1R,9R,13R)-1-(dimethylamino)-13-ethenyl-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one5,9-Methanocycloocta(b)pyridin-2(1H)-one, 5-(dimethylamino)-11-ethenyl-5,6,9,10-tetrahydro-7-methyl-, (5R-(5alpha,9beta,11R*))-(1R,9R,13R)-1-(dimethylamino)-13-ethenyl-11-methyl-6-azatricyclo(7.3.1.02,7)trideca-2(7),3,10-trien-5-oneCHEMBL470349DTXSID909228835-(Dimethylamino)-11-ethenyl-7-methyl-5,6,9,10-tetrahydro-5,9-methanocycloocta[b]pyridin-2-ol
Molecular Weight
270.170
Molecular Weight
270.37 g/mol
Molecular Formula
C17H22N2O
Molecular Formula
C17H22N2O
Molecular Formula
C17H22N2O
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.902
Quantitative Estimate Of Drug Likeness（Qed）
0.838