(1S,4R,5S,16R,23S,26S,30R)-26-hydroxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20),9,11,18,27-hexaen-29-one

Details

• Internal ID: 7b877589-8edd-4f5d-960c-4c611110ed71
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: (1S,4R,5S,16R,23S,26S,30R)-26-hydroxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20),9,11,18,27-hexaen-29-one
• SMILES (Canonical): CC1(C=C2C(CC3=CC4=C(C=C32)NC5=C4CC6C5(C7(CCC89C(=CC(=O)C(O8)C(O9)(C)C)C7(CC6)O)C)C)C(O1)(C)C)C
• SMILES (Isomeric): C[C@]12CC[C@]34C(=CC(=O)[C@H](O3)C(O4)(C)C)[C@@]1(CC[C@@H]5[C@@]2(C6=C(C5)C7=C(N6)C=C8C(=C7)C[C@@H]9C8=CC(OC9(C)C)(C)C)C)O
• InChI: InChI=1S/C37H45NO5/c1-31(2)18-24-21-16-26-22(13-19(21)14-25(24)32(3,4)42-31)23-15-20-9-10-36(40)28-17-27(39)30-33(5,6)43-37(28,41-30)12-11-34(36,7)35(20,8)29(23)38-26/h13,16-18,20,25,30,38,40H,9-12,14-15H2,1-8H3/t20-,25+,30-,34+,35+,36+,37-/m0/s1
• InChI Key: YAGQIZPAJNEIKG-UJFXODDVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₅NO₅
• Molecular Weight: 583.80 g/mol
• Exact Mass: 583.32977354 g/mol
• Topological Polar Surface Area (TPSA): 80.80 Ų
• XlogP: 4.20

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	98.83%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.04%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.87%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.08%	85.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.33%	93.99%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.94%	93.40%
CHEMBL2581	P07339	Cathepsin D	93.86%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.30%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.12%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.87%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.55%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.26%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	92.14%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.14%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.26%	95.89%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.99%	94.80%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.79%	93.04%
CHEMBL3922	P50579	Methionine aminopeptidase 2	89.08%	97.28%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.63%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.23%	97.25%
CHEMBL217	P14416	Dopamine D2 receptor	86.75%	95.62%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.95%	96.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.82%	94.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	84.60%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	84.17%	91.19%
CHEMBL1902	P62942	FK506-binding protein 1A	83.63%	97.05%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.88%	96.00%
CHEMBL4530	P00488	Coagulation factor XIII	81.75%	96.00%

Plants that contains it

• Ipomoea obscura

Cross-Links

• PubChem: 163187176
• LOTUS: LTS0238103
• wikiData: Q105247666