ITCMDBv1
IngredientID 26805

Multiflorine

C15H22N2O

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26805
Core Entity Id
32986
Source Entity Count
1
Preferred Name
Multiflorine
Name En
Pubchem Id
119038
Smiles Canonical
C1CCN2CC3CC(C2C1)CN4C3CC(=O)C=C4
Molecular Formula
C15H22N2O
Molecular Weight
246.3540
Inchikey
HQSKZPOVBDNEGN-NZBPQXDJSA-N
Inchi
InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11-,12-,14-,15+/m0/s1
Isomeric Smiles
C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CC(=O)C=C4
Cas Id
Ob Score
Mol Logp
1.6477
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
0.6490
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Multiflorine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Multiflorine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Multiflorine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Multiflorine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
multiflorine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-5-en-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-5-en-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(7S,7AS,14S,14AR)-1,7,7A,8,9,10,11,13,14,14A-DECAHYDRO-7,14-METHANO-2H,6H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCIN-2-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
(7S,7AS,14S,14AR)-1,7,7A,8,9,10,11,13,14,14A-DECAHYDRO-7,14-METHANO-2H,6H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCIN-2-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
529-80-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
529-80-6
Role
alias
Source
HERB_v2
Preferred
No
Name
7,14-METHANO-2H,6H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCIN-2-ONE, 1,7,7A,8,9,10,11,13,14,14A-DECAHYDRO-, (7S-(7.ALPHA.,7A.BETA.,14.ALPHA.,14A.ALPHA.))-
Role
alias
Source
HERB_v2
Preferred
No
Name
7,14-METHANO-2H,6H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCIN-2-ONE, 1,7,7A,8,9,10,11,13,14,14A-DECAHYDRO-, (7S-(7.ALPHA.,7A.BETA.,14.ALPHA.,14A.ALPHA.))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,14-Methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-2-one, 1,7,7a,8,9,10,11,13,14,14a-decahydro-, (7S,7aS,14S,14aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,14-Methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-2-one, 1,7,7a,8,9,10,11,13,14,14a-decahydro-, (7S,7aS,14S,14aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
70G8C30AVF
Role
alias
Source
itcmdb_public
Preferred
No
Name
70G8C30AVF
Role
alias
Source
HERB_v2
Preferred
No
Name
MULTIFLORINE, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
MULTIFLORINE, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-70G8C30AVF
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-70G8C30AVF
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-5-en-4-one(7S,7AS,14S,14AR)-1,7,7A,8,9,10,11,13,14,14A-DECAHYDRO-7,14-METHANO-2H,6H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCIN-2-ONE529-80-67,14-METHANO-2H,6H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCIN-2-ONE, 1,7,7A,8,9,10,11,13,14,14A-DECAHYDRO-, (7S-(7.ALPHA.,7A.BETA.,14.ALPHA.,14A.ALPHA.))-7,14-Methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-2-one, 1,7,7a,8,9,10,11,13,14,14a-decahydro-, (7S,7aS,14S,14aR)-70G8C30AVFMULTIFLORINE, (-)-UNII-70G8C30AVF

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN035934
Npass
NPC255430
Tcmid
15062
Sym Map
SMIT16784
Pub Chem
119038442957575092346918763
Tcmbank
TCMBANKIN019435
Etcm Ingredient
Multiflorine
Itcmdb Generated
ITX-INGREDIENT-6E72CB7B949B

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11-,12-,14-,15+/m0/s1
Mol Wt
246.354
Smiles
C1CCN2CC3CC(C2C1)CN4C3CC(=O)C=C4
Mol Log P
1.6477
Version
v1,v2
In Ch Ikey
HQSKZPOVBDNEGN-NZBPQXDJSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.649
Num Hacceptors
3
Isomeric Smiles
C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CC(=O)C=C4
Canonical Smiles
C1CCN2CC3CC(C2C1)CN4C3CC(=O)C=C4
Herb Alias Names
529-80-670G8C30AVFUNII-70G8C30AVF(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-5-en-4-oneMULTIFLORINE, (-)-7,14-Methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-2-one, 1,7,7a,8,9,10,11,13,14,14a-decahydro-, (7S,7aS,14S,14aR)-(-)-multiflorine(7S,7AS,14S,14AR)-1,7,7A,8,9,10,11,13,14,14A-DECAHYDRO-7,14-METHANO-2H,6H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCIN-2-ONE7,14-METHANO-2H,6H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCIN-2-ONE, 1,7,7A,8,9,10,11,13,14,14A-DECAHYDRO-, (7S-(7.ALPHA.,7A.BETA.,14.ALPHA.,14A.ALPHA.))-
Molecular Weight
246.170
Molecular Weight
246.35 g/mol
Molecular Formula
C15H22N2O
Molecular Formula
C15H22N2O
Molecular Formula
C15H22N2O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.841
Quantitative Estimate Of Drug Likeness（Qed）
0.649