Andirobin

Details

• Internal ID: 014302f2-edd0-40d9-b8f5-dd10d89659a6
• Taxonomy: Organoheterocyclic compounds > Dioxepanes > 1,4-dioxepanes
• IUPAC Name: methyl 2-[(1R,2R)-2-[(1aS,4S,4aS,7R,8aS)-4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
• SMILES (Canonical): CC1(C(C(C=CC1=O)(C)C2CCC3(C(OC(=O)C4C3(C2=C)O4)C5=COC=C5)C)CC(=O)OC)C
• SMILES (Isomeric): C[C@@]12CC[C@@H](C(=C)[C@@]13[C@H](O3)C(=O)O[C@H]2C4=COC=C4)[C@]5(C=CC(=O)C([C@@H]5CC(=O)OC)(C)C)C
• InChI: InChI=1S/C27H32O7/c1-15-17(25(4)10-8-19(28)24(2,3)18(25)13-20(29)31-6)7-11-26(5)21(16-9-12-32-14-16)33-23(30)22-27(15,26)34-22/h8-10,12,14,17-18,21-22H,1,7,11,13H2,2-6H3/t17-,18-,21-,22+,25+,26-,27+/m0/s1
• InChI Key: BFUCTROUWLSVBH-AZEZYXMUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₂O₇
• Molecular Weight: 468.50 g/mol
• Exact Mass: 468.21480336 g/mol
• Topological Polar Surface Area (TPSA): 95.30 Ų
• XlogP: 3.30

Synonyms

• 6488-63-7
• CHEMBL2373853
• DTXSID301318572

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.12%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.93%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.65%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.63%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.56%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.93%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.58%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.07%	92.62%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.21%	97.28%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.01%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.68%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.47%	95.89%
CHEMBL4208	P20618	Proteasome component C5	82.32%	90.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.69%	95.71%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.65%	91.07%

Plants that contains it

• Carapa procera
• Soymida febrifuga

Cross-Links

• PubChem: 12306782
• LOTUS: LTS0223272
• wikiData: Q104934866