Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9588
- Core Entity Id
- 13825
- Source Entity Count
- 1
- Preferred Name
- Acrifoline
- Name En
- Pubchem Id
- 5460437
- Smiles Canonical
- CC1CC23C4CCCN2CCC=C3C(C1=O)CC4O
- Molecular Formula
- C16H23NO2
- Molecular Weight
- 261.3650
- Inchikey
- NKDOONPOQHRNLY-DVAKLYJDSA-N
- Inchi
- InChI=1S/C16H23NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h4,10-11,13-14,18H,2-3,5-9H2,1H3/t10-,11+,13-,14-,16-/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@@]23[C@@H]4CCCN2CCC=C3[C@@H](C1=O)C[C@H]4O
- Cas Id
- Ob Score
- Mol Logp
- 1.7570
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acrifoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acrifoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acrifoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
acrifoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(15R)-5beta-hydroxy-15-methyllycopod-11-en-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(15R)-5beta-hydroxy-15-methyllycopod-11-en-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,10S,11R,13S,15R)-11-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-14-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,10S,11R,13S,15R)-11-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-14-one
Role
alias
Source
HERB_v2
Preferred
No
Name
664-24-4
Role
alias
Source
HERB_v2
Preferred
No
Name
664-24-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09850
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09850
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2433
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2433
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105664
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105664
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(15R)-5beta-hydroxy-15-methyllycopod-11-en-8-one(1S,10S,11R,13S,15R)-11-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-14-one664-24-4C09850CHEBI:2433Q27105664
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014607
Tcmid
567
Pub Chem
5460437
Tcmbank
TCMBANKIN009637
Etcm Ingredient
Acrifoline
Itcmdb Generated
ITX-INGREDIENT-C4C4643E67C5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H23NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h4,10-11,13-14,18H,2-3,5-9H2,1H3/t10-,11+,13-,14-,16-/m1/s1
Mol Wt
261.365
Smiles
CC1CC23C4CCCN2CCC=C3C(C1=O)CC4O
Mol Log P
1.757
In Ch Ikey
NKDOONPOQHRNLY-DVAKLYJDSA-N
Num Hdonors
1
Drug Likeness
0.675
Num Hacceptors
3
Isomeric Smiles
C[C@@H]1C[C@@]23[C@@H]4CCCN2CCC=C3[C@@H](C1=O)C[C@H]4O
Canonical Smiles
CC1CC23C4CCCN2CCC=C3C(C1=O)CC4O
Herb Alias Names
664-24-4(15R)-5beta-hydroxy-15-methyllycopod-11-en-8-one(1S,10S,11R,13S,15R)-11-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-14-oneCHEBI:2433C09850Q27105664
Molecular Weight
261.170
Molecular Weight
261.36 g/mol
Molecular Formula
C16H23NO2
Molecular Formula
C16H23NO2
Molecular Formula
C16H23NO2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.907
Quantitative Estimate Of Drug Likeness（Qed）
0.724