Shearinine L

Details

• Internal ID: 73e7fa53-1ca8-4975-8f4e-dd965380458e
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: (2S,3R,8R,12S,15S,22S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),5,10,18(30),19,26,28-heptaen-9-one
• SMILES (Canonical): CC1(C=C2C(CC3=CC4=C(C=C32)NC5=C4CC6C5(C7(CC=C8C(=CC(=O)C(O8)C(C)(C)O)C7(CC6)O)C)C)C(O1)(C)C)C
• SMILES (Isomeric): C[C@]12CC=C3C(=CC(=O)[C@H](O3)C(C)(C)O)[C@@]1(CC[C@@H]4[C@@]2(C5=C(C4)C6=C(N5)C=C7C(=C6)C[C@H]8C7=CC(OC8(C)C)(C)C)C)O
• InChI: InChI=1S/C37H45NO5/c1-32(2)18-24-21-16-27-22(13-19(21)14-25(24)34(5,6)43-32)23-15-20-9-12-37(41)26-17-28(39)31(33(3,4)40)42-29(26)10-11-35(37,7)36(20,8)30(23)38-27/h10,13,16-18,20,25,31,38,40-41H,9,11-12,14-15H2,1-8H3/t20-,25-,31-,35+,36+,37+/m0/s1
• InChI Key: BCLFITLKNGDUSP-SMJHMSJBSA-N
• Popularity: 1 reference 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): 91.80 Ų
• XlogP: 4.90

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	98.92%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.89%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	98.42%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.77%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.68%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	94.68%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.55%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.46%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	93.48%	94.80%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.42%	92.94%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	93.31%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.17%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.15%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.22%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.03%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.83%	99.23%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.86%	96.21%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.45%	93.99%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.91%	97.28%
CHEMBL1907	P15144	Aminopeptidase N	86.85%	93.31%
CHEMBL213	P08588	Beta-1 adrenergic receptor	86.83%	95.56%
CHEMBL217	P14416	Dopamine D2 receptor	86.77%	95.62%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.15%	92.88%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.45%	97.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.43%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.44%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.92%	86.33%
CHEMBL1902	P62942	FK506-binding protein 1A	83.02%	97.05%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	82.99%	97.31%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.95%	96.77%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	82.77%	96.39%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.25%	94.45%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.73%	95.71%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.87%	88.56%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.59%	80.78%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	80.51%	90.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683932
• LOTUS: LTS0125827
• wikiData: Q104923476