Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9898
- Core Entity Id
- 14171
- Source Entity Count
- 1
- Preferred Name
- Ajaconine
- Name En
- Pubchem Id
- 133562510
- Smiles Canonical
- CC12CCCC34C1CC(C56C3CC(CC5)C(=C)C6O)OC4N(C2)CCO
- Molecular Formula
- C22H33NO3
- Molecular Weight
- 359.5100
- Inchikey
- RLXRCZIALRMBJR-VRMMQTGXSA-N
- Inchi
- InChI=1S/C22H33NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-19,24-25H,1,3-12H2,2H3/t14-,15+,16-,17+,18+,19?,20-,21-,22+/m0/s1
- Isomeric Smiles
- C[C@@]12CCC[C@]34[C@@H]1C[C@H]([C@]56[C@H]3C[C@H](CC5)C(=C)[C@H]6O)OC4N(C2)CCO
- Cas Id
- Ob Score
- Mol Logp
- 2.5491
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ajaconine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ajaconine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ajaconine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ajaconine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,5R,10R,11S,12R,14S,16R,17R)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-12-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,5R,10R,11S,12R,14S,16R,17R)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-12-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
545-61-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
545-61-9
Role
alias
Source
HERB_v2
Preferred
No
Name
7alpha,20-epoxy-21-(2-hydroxyethyl)-4-methylatid-16-en-15beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
7alpha,20-epoxy-21-(2-hydroxyethyl)-4-methylatid-16-en-15beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08656
Role
alias
Source
HERB_v2
Preferred
No
Name
C08656
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2523
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2523
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105702
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27105702
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8196814
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8196814
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,5R,10R,11S,12R,14S,16R,17R)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-12-ol545-61-97alpha,20-epoxy-21-(2-hydroxyethyl)-4-methylatid-16-en-15beta-olC08656CHEBI:2523Q27105702SCHEMBL8196814
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014950
Tcmid
782
Tcm Id
19458214607099
Pub Chem
133562510441706
Tcmbank
TCMBANKIN030340
Etcm Ingredient
Ajaconine
Itcmdb Generated
ITX-INGREDIENT-9194CF945D0C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H33NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-19,24-25H,1,3-12H2,2H3/t14-,15+,16-,17+,18+,19?,20-,21-,22+/m0/s1
Mol Wt
359.5100000000001
Smiles
CC12CCCC34C1CC(C56C3CC(CC5)C(=C)C6O)OC4N(C2)CCO
Mol Log P
2.549100000000001
In Ch Ikey
RLXRCZIALRMBJR-VRMMQTGXSA-N
Num Hdonors
2
Drug Likeness
0.744
Num Hacceptors
4
Isomeric Smiles
C[C@@]12CCC[C@]34[C@@H]1C[C@H]([C@]56[C@H]3C[C@H](CC5)C(=C)[C@H]6O)OC4N(C2)CCO
Canonical Smiles
CC12CCCC34C1CC(C56C3CC(CC5)C(=C)C6O)OC4N(C2)CCO
Herb Alias Names
(1S,5R,10R,11S,12R,14S,16R,17R)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-12-ol7alpha,20-epoxy-21-(2-hydroxyethyl)-4-methylatid-16-en-15beta-ol545-61-9CHEBI:2523SCHEMBL8196814C08656Q27105702
Molecular Weight
359.250
Molecular Weight
359.5 g/mol
Molecular Formula
C22H33NO3
Molecular Formula
C22H33NO3
Molecular Formula
C22H33NO3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.956
Quantitative Estimate Of Drug Likeness（Qed）
0.744