ITCMDBv1
IngredientID 28252

Octalupine

C15H24N2O2

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28252
Core Entity Id
34588
Source Entity Count
1
Preferred Name
Octalupine
Name En
Pubchem Id
73404
Smiles Canonical
C1CC2C3CC(CN2C(=O)C1)C4CC(CCN4C3)O
Molecular Formula
C15H24N2O2
Molecular Weight
264.3690
Inchikey
JVYKIBAJVKEZSQ-YHQUGGNUSA-N
Inchi
InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12-,13+,14-/m0/s1
Isomeric Smiles
C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)O
Cas Id
6809-89-8
Ob Score
47.8220
Mol Logp
0.8425
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
0.7050
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Octalupine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Octalupine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Octalupine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Octalupine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Octalupine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-13-Hydroxylupanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,9S,10S,12S)-12-HYDROXY-7,15-DIAZATETRACYCLO[7.7.1.0(2),?.0(1)?,(1)?]HEPTADECAN-6-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
13-Hydroxylupanin
Role
alias
Source
TCMBank
Preferred
No
Name
13-Hydroxylupanine
Role
alias
Source
HERB_v2
Preferred
No
Name
13-Hydroxylupanine
Role
alias
Source
TCMBank
Preferred
No
Name
13-Oxylupanine
Role
alias
Source
HERB_v2
Preferred
No
Name
13-Oxylupanine
Role
alias
Source
TCMBank
Preferred
No
Name
13-Oxylupanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
13a-Hydroxylupanin
Role
alias
Source
HERB_v2
Preferred
No
Name
13a-Hydroxylupanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
13alpha-Hydroxylupanine
Role
alias
Source
TCMBank
Preferred
No
Name
15358-48-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
15358-48-2
Role
alias
Source
TCMBank
Preferred
No
Name
15358-48-2
Role
alias
Source
HERB_v2
Preferred
No
Name
320ZHE5W55
Role
alias
Source
TCMBank
Preferred
No
Name
4-25-00-00082 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
6809-89-8 (hydrochloride)
Role
alias
Source
TCMBank
Preferred
No
Name
7,14-Methano-2H,11H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-11-one, dodecahydro-2-hydroxy-, (2S-(2alpha,7beta,7abeta,14beta,14aalpha))-
Role
alias
Source
TCMBank
Preferred
No
Name
7,14-Methano-2H,11H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-11-one,dodecahydro-2-hydroxy-, (2S,7S,7aR,14S,14aS)-
Role
alias
Source
TCMBank
Preferred
No
Name
7,14-Methano-4H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-4-one, dodecahydro-9-hydroxy-, (7S-(7alpha,7abeta,9beta,14alpha,14aalpha))-
Role
alias
Source
TCMBank
Preferred
No
Name
7,14-Methano-4H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-4-one, dodecahydro-9-hydroxy-, (7S-(7alpha,7abeta,9beta,14alpha,14aalpha))- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6LQH
Role
alias
Source
TCMBank
Preferred
No
Name
Alkaloid C 2, from Cadia purpurea
Role
alias
Source
TCMBank
Preferred
No
Name
BG00615259
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0087896
Role
alias
Source
TCMBank
Preferred
No
Name
Dodecahydro-2-hydroxy-7,14-methano-2H,11H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-11-one (2S-(2alpha,7beta,7abeta,14beta,14aalpha))-
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroxylupanin
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroxylupanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydroxylupanine
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydroxylupanine
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10?,11?,12-,13-,14-/m0/s
Role
alias
Source
TCMBank
Preferred
No
Name
Jamaidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Jamaidine
Role
alias
Source
TCMBank
Preferred
No
Name
Jamaidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
LS-88189
Role
alias
Source
TCMBank
Preferred
No
Name
LUPANINE, 13-HYDROXY-
Role
alias
Source
TCMBank
Preferred
No
Name
Lupanine, 13-alpha-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Lupanine, 13alpha-hydroxy- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Lupanine, hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Lupanine, hydroxy- (6CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Luparine, hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Luparine, hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Luparine, hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 70827
Role
alias
Source
TCMBank
Preferred
No
Name
Oxylupanine
Role
alias
Source
TCMBank
Preferred
No
Name
Oxylupanine
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxylupanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4260109
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-320ZHE5W55
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC5191431
Role
alias
Source
TCMBank
Preferred
No
Name
d-Hydroxylupanine
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Hydroxylupanine
Role
alias
Source
TCMBank
Preferred
No
Name
d-Hydroxylupanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
octalupine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-13-Hydroxylupanine(1S,2R,9S,10S,12S)-12-HYDROXY-7,15-DIAZATETRACYCLO[7.7.1.0(2),?.0(1)?,(1)?]HEPTADECAN-6-ONE13-Hydroxylupanin13-Hydroxylupanine13-Oxylupanine13a-Hydroxylupanin13alpha-Hydroxylupanine15358-48-2320ZHE5W554-25-00-00082 (Beilstein Handbook Reference)6809-89-8 (hydrochloride)7,14-Methano-2H,11H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-11-one, dodecahydro-2-hydroxy-, (2S-(2alpha,7beta,7abeta,14beta,14aalpha))-7,14-Methano-2H,11H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-11-one,dodecahydro-2-hydroxy-, (2S,7S,7aR,14S,14aS)-7,14-Methano-4H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-4-one, dodecahydro-9-hydroxy-, (7S-(7alpha,7abeta,9beta,14alpha,14aalpha))-7,14-Methano-4H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-4-one, dodecahydro-9-hydroxy-, (7S-(7alpha,7abeta,9beta,14alpha,14aalpha))- (9CI)AC1Q6LQHAlkaloid C 2, from Cadia purpureaBG00615259BRN 0087896Dodecahydro-2-hydroxy-7,14-methano-2H,11H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-11-one (2S-(2alpha,7beta,7abeta,14beta,14aalpha))-HydroxylupaninHydroxylupanineInChI=1/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10?,11?,12-,13-,14-/m0/sJamaidineLS-88189LUPANINE, 13-HYDROXY-Lupanine, 13-alpha-hydroxy-Lupanine, 13alpha-hydroxy- (8CI)Lupanine, hydroxy-Lupanine, hydroxy- (6CI)Luparine, hydroxy-NSC 70827OxylupanineSCHEMBL4260109UNII-320ZHE5W55ZINC5191431d-Hydroxylupanine

Cross References

Trusted external identifiers retained for this final record.

Cas
6809-89-8
Herb
HBIN037789
Npass
NPC171385
Tcmid
15962
Tcmsp
MOL004628
Sym Map
SMIT06516SMIT16969
Pub Chem
73404
Tcmbank
TCMBANKIN004057
Etcm Ingredient
Octalupine
Itcmdb Generated
ITX-INGREDIENT-D17C14226C42

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12-,13+,14-/m0/s1
Mol Wt
264.369
Cas Id
6809-89-8
Smiles
C1CC2C3CC(CN2C(=O)C1)C4CC(CCN4C3)O
Mol Log P
0.8425
Version
v1,v2
In Ch Ikey
JVYKIBAJVKEZSQ-YHQUGGNUSA-N
Ob Score
47.82247.82224947.8222494
Suppress
1
Num Hdonors
1
Drug Likeness
0.705
Num Hacceptors
3
Isomeric Smiles
C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)O
Molecule Weight
264.41
Canonical Smiles
C1CC2C3CC(CN2C(=O)C1)C4CC(CCN4C3)O
Herb Alias Names
Hydroxylupanine13-HydroxylupanineJamaidineOxylupanine15358-48-2Luparine, hydroxy-(+)-13-Hydroxylupanine13a-Hydroxylupanind-Hydroxylupanine13-Oxylupanine
Molecular Weight
264.180
Molecular Weight
264.36 g/mol
Molecular Formula
C15H24N2O2
Molecular Formula
C15H24N2O2
Molecular Formula
C15H24N2O2
Num Rotatable Bonds
0
Link Ingredient Id
6516.0
Fda Maximum Daily Dose (Fdamdd)
0.843
Quantitative Estimate Of Drug Likeness（Qed）
0.705