1-[(1R,4S,13R)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-2-methylpropan-1-one

Details

• Internal ID: 29b0a146-90a1-432a-adb6-db42109a22fd
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 1-[(1R,4S,13R)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-2-methylpropan-1-one
• SMILES (Canonical): CC(C)C(=O)C1=C2C3=C(C(=C1O)CC=C(C)CCC=C(C)C)OC(C4C3CC(O2)(CC4)C)(C)C
• SMILES (Isomeric): CC(C)C(=O)C1=C2C3=C(C(=C1O)C/C=C(\C)/CCC=C(C)C)OC([C@@H]4[C@H]3C[C@](O2)(CC4)C)(C)C
• InChI: InChI=1S/C30H42O4/c1-17(2)10-9-11-19(5)12-13-20-26(32)24(25(31)18(3)4)28-23-21-16-30(8,34-28)15-14-22(21)29(6,7)33-27(20)23/h10,12,18,21-22,32H,9,11,13-16H2,1-8H3/b19-12+/t21-,22+,30-/m1/s1
• InChI Key: UQHDDXNWZPIYMR-CZXYDPANSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂O₄
• Molecular Weight: 466.70 g/mol
• Exact Mass: 466.30830982 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 8.10

Synonyms

There are no found synonyms.

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.35%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.71%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.31%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.51%	97.25%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.93%	85.30%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.92%	89.05%
CHEMBL221	P23219	Cyclooxygenase-1	89.98%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.76%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.97%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	85.71%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.71%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.35%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.50%	99.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.21%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.42%	97.50%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	83.15%	95.34%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.03%	92.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.71%	90.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.54%	93.10%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.48%	91.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.44%	95.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.07%	96.38%
CHEMBL255	P29275	Adenosine A2b receptor	81.77%	98.59%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.67%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	80.52%	94.73%

Plants that contains it

• Hypericum pseudopetiolatum

Cross-Links

• PubChem: 163194364
• LOTUS: LTS0172778
• wikiData: Q105277250