Spectinabilin

Details

• Internal ID: fdb8c58b-b9be-4c05-968a-8eec0db367a4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 2-methoxy-3,5-dimethyl-6-[(4Z)-4-[(2E,4E,6E)-2,4,6-trimethyl-7-(4-nitrophenyl)hepta-2,4,6-trienylidene]oxolan-2-yl]pyran-4-one
• SMILES (Canonical): CC1=C(OC(=C(C1=O)C)OC)C2CC(=CC(=CC(=CC(=CC3=CC=C(C=C3)[N+](=O)[O-])C)C)C)CO2
• SMILES (Isomeric): CC1=C(OC(=C(C1=O)C)OC)C2C/C(=C/C(=C/C(=C/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/C)/C)/C)/CO2
• InChI: InChI=1S/C28H31NO6/c1-17(11-18(2)13-22-7-9-24(10-8-22)29(31)32)12-19(3)14-23-15-25(34-16-23)27-20(4)26(30)21(5)28(33-6)35-27/h7-14,25H,15-16H2,1-6H3/b17-11+,18-13+,19-12+,23-14-
• InChI Key: IZICQJAGBLBAMJ-MNOZRKQQSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₁NO₆
• Molecular Weight: 477.50 g/mol
• Exact Mass: 477.21513771 g/mol
• Topological Polar Surface Area (TPSA): 90.60 Ų
• XlogP: 6.20

Synonyms

• 59795-94-7
• NH93BW6NAQ
• 2-methoxy-3,5-dimethyl-6-[(4Z)-4-[(2E,4E,6E)-2,4,6-trimethyl-7-(4-nitrophenyl)hepta-2,4,6-trienylidene]oxolan-2-yl]pyran-4-one
• DTXSID101043872
• NSC-260179
• CHEBI:142841
• 2-methoxy-3,5-dimethyl-6-((4Z)-4-((2E,4E,6E)-2,4,6-trimethyl-7-(4-nitrophenyl)hepta-2,4,6-trienylidene)oxolan-2-yl)pyran-4-one
• RefChem:909999
• DTXCID601526300
• 2-METHOXY-3,5-DIMETHYL-6-((2R,4Z)-TETRAHYDRO-4-((2E,4E,6E)-2,4,6-TRIMETHYL-7-(4-NITROPHENYL)-2,4,6-HEPTATRIEN-1-YLIDENE)-2-FURANYL)-4H-PYRAN-4-ONE
• (+)-spectinabilin
• NEOAUREOTHIN
• UNII-NH93BW6NAQ
• NSC260179
• NSC 260179
• 4H-Pyran-4-one, 2-methoxy-3,5-dimethyl-6-((4Z)-tetrahydro-4-((2E,4E,6E)-2,4,6-trimethyl-7-(4-nitrophenyl)-2,4,6-heptatrienylidene)-2-furanyl)-
• Neoaureothin*
• (+)-2-Methoxy-3,5-dimethyl-6-[4-[7-(4-nitrophenyl)-2,4,6-trimethyl-2,4,6-heptatrienylidene]tetrahydrofuran-2-yl]-4H-pyran-4-one
• 28900-27-8
• CHEMBL2005277
• IZICQJAGBLBAMJ-MNOZRKQQSA-N
• 4H-Pyran-4-one, 2-methoxy-3,5-dimethyl-6-[tetrahydro-4-[2,4,6-trimethyl-7-(4-nitrophenyl)-2,4,6-heptatrienylidene]-2-furanyl]-, (+)-
• Neoaureothin, NSC 260179, Spectinabilin
• DB-289590
• Q18392327
• (+)-2-Methoxy-3,5-dimethyl-6-[tetrahydro-4-[(1z,2e,4e,6e)-2,4,6-trimethyl-7-(4-nitrophenyl)-2,4,6-heptatrienylidene]furan-2-yl ]-4h-pyran-4-one
• 2-Methoxy-3,5-dimethyl-6-((4Z)-4-[(2E,4E,6E)-2,4,6-trimethyl-7-(4-nitrophenyl)-2,4,6-heptatrienylidene]tetrahydro-2-furanyl)-4H-pyran-4-one #
• 2-methoxy-3,5-dimethyl-6-[(4Z)-4-[(2E,4E,6E)-2,4,6-trimethyl-7-(4-nitrophenyl)hepta-2,4,6-trienylidene]tetrahydrofuran-2-yl]pyran-4-one
• 2-methoxy-3,5-dimethyl-6-{(4Z)-4-[(2E,4E,6E)-2,4,6-trimethyl-7-(4-nitrophenyl)hepta-2,4,6-trien-1-ylidene]tetrahydrofuran-2-yl}-4H-pyran-4-one
• 4H-Pyran-4-one, 2-methoxy-3,5-dimethyl-6-[tetrahydro-4-[2,4,6-trimethyl-7-(p-nitrophenyl)-2,4,6-heptatrienylidene]-2-furyl]-, (+)-
• 4H-Pyran-4-one,5-dimethyl-6-[tetrahydro-4-[2,4,6-trimethyl-7-(4-nitrophenyl)-2,4,6-heptatrienylidene]-2-furanyl]-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	99.66%	92.51%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.64%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.33%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.11%	95.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	91.54%	92.88%
CHEMBL1951	P21397	Monoamine oxidase A	89.56%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.46%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.32%	85.30%
CHEMBL2581	P07339	Cathepsin D	89.14%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.77%	89.00%
CHEMBL240	Q12809	HERG	85.21%	89.76%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.69%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.51%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.21%	93.99%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.97%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.02%	96.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.96%	97.28%
CHEMBL3401	O75469	Pregnane X receptor	80.73%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5352028
• LOTUS: LTS0089211
• wikiData: Q18392327