Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11780
- Core Entity Id
- 16263
- Source Entity Count
- 1
- Preferred Name
- Atisine
- Name En
- Pubchem Id
- 118701194
- Smiles Canonical
- CC12CCCC3(C1CCC45C3CC(CC4)C(=C)C5O)C6N(C2)CCO6
- Molecular Formula
- C22H33NO2
- Molecular Weight
- 343.5110
- Inchikey
- KWVIBDAKHDJCNY-PTRUQLRHSA-N
- Inchi
- InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15-,16+,17+,18+,19-,20-,21-,22-/m0/s1
- Isomeric Smiles
- C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5O)[C@H]6N(C2)CCO6
- Cas Id
- Ob Score
- Mol Logp
- 3.5783
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Atisine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Atisine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Atisine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Atisine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
atisine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
466-43-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
466-43-3
Role
alias
Source
HERB_v2
Preferred
No
Name
9H,12CH-8A,11-ETHANO-6,12B-PROPANO-5H-BENZ(H)OXAZOLO(2,3-A)ISOQUINOLIN-9-OL, DECAHYDRO-6-METHYL-10-METHYLENE-, (6R,6AR,8AS,9R,11S,12AR,12BS,12CS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
9H,12CH-8A,11-ETHANO-6,12B-PROPANO-5H-BENZ(H)OXAZOLO(2,3-A)ISOQUINOLIN-9-OL, DECAHYDRO-6-METHYL-10-METHYLENE-, (6R,6AR,8AS,9R,11S,12AR,12BS,12CS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
ATISINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
ATISINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Anthorine
Role
alias
Source
HERB_v2
Preferred
No
Name
Anthorine
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2909
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2909
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID801391355
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID801391355
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50963611
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50963611
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-V81K1MMX3X
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-V81K1MMX3X
Role
alias
Source
itcmdb_public
Preferred
No
Name
V81K1MMX3X
Role
alias
Source
HERB_v2
Preferred
No
Name
V81K1MMX3X
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
466-43-39H,12CH-8A,11-ETHANO-6,12B-PROPANO-5H-BENZ(H)OXAZOLO(2,3-A)ISOQUINOLIN-9-OL, DECAHYDRO-6-METHYL-10-METHYLENE-, (6R,6AR,8AS,9R,11S,12AR,12BS,12CS)-ATISINE [MI]AnthorineCHEBI:2909DTXCID801391355DTXSID50963611UNII-V81K1MMX3XV81K1MMX3X
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017279
Tcmid
1964
Sym Map
SMIT01280
Tcm Id
1959019591215696504
Pub Chem
118701194122998621358972934417096426913
Tcmbank
TCMBANKIN033968
Etcm Ingredient
Atisine
Itcmdb Generated
ITX-INGREDIENT-B9506C6918E0
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15-,16+,17+,18+,19-,20-,21-,22-/m0/s1
Mol Wt
343.5110000000001
Smiles
CC12CCCC3(C1CCC45C3CC(CC4)C(=C)C5O)C6N(C2)CCO6
Mol Log P
3.578300000000002
Version
v1,v2
In Ch Ikey
KWVIBDAKHDJCNY-PTRUQLRHSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.683
Num Hacceptors
3
Isomeric Smiles
C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5O)[C@H]6N(C2)CCO6
Canonical Smiles
CC12CCCC3(C1CCC45C3CC(CC4)C(=C)C5O)C6N(C2)CCO6
Herb Alias Names
AnthorineV81K1MMX3XATISINE [MI]UNII-V81K1MMX3X466-43-39H,12CH-8A,11-ETHANO-6,12B-PROPANO-5H-BENZ(H)OXAZOLO(2,3-A)ISOQUINOLIN-9-OL, DECAHYDRO-6-METHYL-10-METHYLENE-, (6R,6AR,8AS,9R,11S,12AR,12BS,12CS)-CHEBI:2909DTXSID50963611DTXCID801391355
Molecular Weight
343.250
Molecular Weight
343.5 g/mol
Molecule Formula
C22H33NO2
Molecular Formula
C22H33NO2
Molecular Formula
C22H33NO2
Molecular Formula
C22H33NO2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.907
Quantitative Estimate Of Drug Likeness（Qed）
0.683