IngredientID 27706
N-methyl-6beta-(deca-l',3',5'-trienyl)-3beta-methoxy-2beta-methylpiperidine
C18H31NO
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27706
- Core Entity Id
- 33978
- Source Entity Count
- 1
- Preferred Name
- N-methyl-6beta-(deca-l',3',5'-trienyl)-3beta-methoxy-2beta-methylpiperidine
- Name En
- Pubchem Id
- 11623265
- Smiles Canonical
- CCCCC=CC=CC=CC1CCC(C(N1C)C)OC
- Molecular Formula
- C18H31NO
- Molecular Weight
- 277.4520
- Inchikey
- YIOUPFBHICGXGU-VLXASLQNSA-N
- Inchi
- InChI=1S/C18H31NO/c1-5-6-7-8-9-10-11-12-13-17-14-15-18(20-4)16(2)19(17)3/h8-13,16-18H,5-7,14-15H2,1-4H3/b9-8+,11-10+,13-12+/t16-,17+,18-/m1/s1
- Isomeric Smiles
- CCCC/C=C/C=C/C=C/[C@H]1CC[C@H]([C@H](N1C)C)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.3429
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-methyl-6beta-(deca-l',3',5'-trienyl)-3beta-methoxy-2beta-methylpiperidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-methyl-6beta-(deca-l',3',5'-trienyl)-3beta-methoxy-2beta-methylpiperidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037065
Npass
NPC275320
Tcmid
14277
Pub Chem
11623265
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H31NO/c1-5-6-7-8-9-10-11-12-13-17-14-15-18(20-4)16(2)19(17)3/h8-13,16-18H,5-7,14-15H2,1-4H3/b9-8+,11-10+,13-12+/t16-,17+,18-/m1/s1
Mol Wt
277.452
Mol Log P
4.342900000000004
In Ch Ikey
YIOUPFBHICGXGU-VLXASLQNSA-N
Num Hdonors
0
Drug Likeness
0.507
Num Hacceptors
2
Isomeric Smiles
CCCC/C=C/C=C/C=C/[C@H]1CC[C@H]([C@H](N1C)C)OC
Canonical Smiles
CCCCC=CC=CC=CC1CCC(C(N1C)C)OC
Molecular Formula
C18H31NO
Num Rotatable Bonds
7