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

Details

• Internal ID: e2bfad37-c0e8-4aa1-8f26-ac48fd7f3942
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: (3R)-10-[(3R)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol
• SMILES (Canonical): CC1=CC2=C(C(=C1O)C3=C(C=C4C(=C3)C5=C(N4)C6=C(C(=C5)C)OC(C=C6)(C)CCC=C(C)C)O)NC7=C2C=CC8=C7C=CC(O8)(C)CCC=C(C)C
• SMILES (Isomeric): CC1=CC2=C(C(=C1O)C3=C(C=C4C(=C3)C5=C(N4)C6=C(C(=C5)C)O[C@](C=C6)(C)CCC=C(C)C)O)NC7=C2C=CC8=C7C=C[C@@](O8)(C)CCC=C(C)C
• InChI: InChI=1S/C46H48N2O4/c1-25(2)11-9-17-45(7)19-15-30-38(51-45)14-13-29-33-21-27(5)43(50)39(42(33)48-40(29)30)35-23-32-34-22-28(6)44-31(41(34)47-36(32)24-37(35)49)16-20-46(8,52-44)18-10-12-26(3)4/h11-16,19-24,47-50H,9-10,17-18H2,1-8H3/t45-,46-/m1/s1
• InChI Key: OQOLUTLSOPCBSS-AWSIMMLFSA-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	99.76%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.62%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	97.31%	94.75%
CHEMBL2581	P07339	Cathepsin D	96.68%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	96.31%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.96%	89.00%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	94.20%	93.24%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.89%	93.40%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	92.53%	91.79%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	91.99%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	91.73%	94.73%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.78%	91.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.94%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.47%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.39%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.38%	85.30%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.76%	86.33%
CHEMBL4208	P20618	Proteasome component C5	84.59%	90.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.34%	97.28%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.41%	100.00%
CHEMBL255	P29275	Adenosine A2b receptor	83.15%	98.59%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	83.07%	96.39%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	81.84%	80.96%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.63%	91.38%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	81.23%	95.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.13%	95.56%
CHEMBL1907	P15144	Aminopeptidase N	80.98%	93.31%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.58%	95.89%

Plants that contains it

• Murraya koenigii

Cross-Links

• PubChem: 163189082
• LOTUS: LTS0077627
• wikiData: Q105197062