10-[8-hydroxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol

Details

• Internal ID: a8ccfe01-0ef3-45e2-bf6e-021c3528a4ea
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenols
• IUPAC Name: 10-[8-hydroxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol
• SMILES (Canonical): CC1=CC2=C(C3=C1OC(C=C3)(C)CCC=C(C)C)NC4=C2C=CC(=C4C5=CC(=CC6=C5NC7=C6C=C(C8=C7C=CC(O8)(C)CCC=C(C)C)C)O)O
• SMILES (Isomeric): CC1=CC2=C(C3=C1OC(C=C3)(C)CCC=C(C)C)NC4=C2C=CC(=C4C5=CC(=CC6=C5NC7=C6C=C(C8=C7C=CC(O8)(C)CCC=C(C)C)C)O)O
• InChI: InChI=1S/C46H48N2O4/c1-25(2)11-9-17-45(7)19-15-31-39-33(21-27(5)43(31)51-45)30-13-14-37(50)38(42(30)48-39)36-24-29(49)23-35-34-22-28(6)44-32(40(34)47-41(35)36)16-20-46(8,52-44)18-10-12-26(3)4/h11-16,19-24,47-50H,9-10,17-18H2,1-8H3
• InChI Key: SKXBCBCNJMSJRS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₄₈N₂O₄
• Molecular Weight: 692.90 g/mol
• Exact Mass: 692.36140802 g/mol
• Topological Polar Surface Area (TPSA): 90.50 Ų
• XlogP: 12.20

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	99.61%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.41%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.21%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.22%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.18%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	94.86%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	94.63%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.23%	99.15%
CHEMBL1914	P06276	Butyrylcholinesterase	90.59%	95.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.20%	91.71%
CHEMBL3922	P50579	Methionine aminopeptidase 2	89.89%	97.28%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.43%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.41%	96.09%
CHEMBL242	Q92731	Estrogen receptor beta	87.25%	98.35%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.09%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.53%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	84.91%	98.59%
CHEMBL3038469	P24941	CDK2/Cyclin A	84.38%	91.38%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	84.22%	96.39%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	83.26%	91.79%
CHEMBL4208	P20618	Proteasome component C5	83.04%	90.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.87%	83.10%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.59%	93.40%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.52%	94.80%
CHEMBL2535	P11166	Glucose transporter	80.46%	98.75%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	80.20%	95.52%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.12%	86.92%

Plants that contains it

• Murraya koenigii

Cross-Links

• PubChem: 162931522
• LOTUS: LTS0088454
• wikiData: Q105255094