Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33692
- Core Entity Id
- 40646
- Source Entity Count
- 1
- Preferred Name
- (?)-spectaline
- Name En
- Pubchem Id
- 10019240
- Smiles Canonical
- CC1C(CCC(N1)CCCCCCCCCCCCC(=O)C)O
- Molecular Formula
- C20H39NO2
- Molecular Weight
- 325.5370
- Inchikey
- SMOKZFNZPZHGMX-HSALFYBXSA-N
- Inchi
- InChI=1S/C20H39NO2/c1-17(22)13-11-9-7-5-3-4-6-8-10-12-14-19-15-16-20(23)18(2)21-19/h18-21,23H,3-16H2,1-2H3/t18-,19+,20-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H](CC[C@@H](N1)CCCCCCCCCCCCC(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.7580
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.4800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-spectaline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-spectaline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(?)-spectaline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-spectaline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-spectaline
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-spectaline
Role
alias
Source
HERB_v2
Preferred
No
Name
14-((2S,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl)tetradecan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
14-((2S,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl)tetradecan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
65560-25-0
Role
alias
Source
HERB_v2
Preferred
No
Name
65560-25-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL249464
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL249464
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-spectaline14-((2S,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl)tetradecan-2-one65560-25-0CHEMBL249464
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044490
Npass
NPC306973
Tcmid
20125
Pub Chem
10019240
Tcmbank
TCMBANKIN003692
Etcm Ingredient
(-)-spectaline
Itcmdb Generated
ITX-INGREDIENT-D05B179996ED
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H39NO2/c1-17(22)13-11-9-7-5-3-4-6-8-10-12-14-19-15-16-20(23)18(2)21-19/h18-21,23H,3-16H2,1-2H3/t18-,19+,20-/m1/s1
Mol Wt
325.537
Smiles
CC1C(CCC(N1)CCCCCCCCCCCCC(=O)C)O
Mol Log P
4.758000000000005
In Ch Ikey
SMOKZFNZPZHGMX-HSALFYBXSA-N
Num Hdonors
2
Drug Likeness
0.48
Num Hacceptors
3
Isomeric Smiles
C[C@@H]1[C@@H](CC[C@@H](N1)CCCCCCCCCCCCC(=O)C)O
Canonical Smiles
CC1C(CCC(N1)CCCCCCCCCCCCC(=O)C)O
Herb Alias Names
(-)-spectaline14-((2S,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl)tetradecan-2-one14-[(2S,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]tetradecan-2-oneCHEMBL24946465560-25-0
Molecular Weight
325.300
Molecular Weight
325.5 g/mol
Molecular Formula
C20H39NO2
Molecular Formula
C20H39NO2
Molecular Formula
C20H39NO2
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.750
Quantitative Estimate Of Drug Likeness（Qed）
0.480