(7R,16S)-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-7-(4-methylpent-3-enyl)-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one

Details

• Internal ID: e759e8ce-0953-4f68-adef-07d6090ee50d
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes
• IUPAC Name: (7R,16S)-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-7-(4-methylpent-3-enyl)-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one
• SMILES (Canonical): CC(=CCCC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)CC(OC5=C4C=CC(=C5)O)C(C)(C)O)O)C)C
• SMILES (Isomeric): CC(=CCC[C@@]1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C[C@H](OC5=C4C=CC(=C5)O)C(C)(C)O)O)C)C
• InChI: InChI=1S/C30H32O7/c1-16(2)7-6-11-30(5)12-10-19-23(37-30)15-21(32)25-26(33)20-14-24(29(3,4)34)35-22-13-17(31)8-9-18(22)27(20)36-28(19)25/h7-10,12-13,15,24,31-32,34H,6,11,14H2,1-5H3/t24-,30+/m0/s1
• InChI Key: DNQGMSASTSNOOR-QABMSTFYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₂O₇
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.21480336 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 5.90

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	99.88%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.10%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.56%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	95.38%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.24%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	92.68%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.38%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.31%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.55%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.88%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.62%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.95%	97.09%
CHEMBL242	Q92731	Estrogen receptor beta	87.19%	98.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.36%	99.17%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.89%	89.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.62%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.42%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.28%	93.56%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.22%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.11%	92.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.95%	90.71%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.69%	85.00%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.45%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.59%	96.90%
CHEMBL2535	P11166	Glucose transporter	80.06%	98.75%

Plants that contains it

• Artocarpus altilis

Cross-Links

• PubChem: 162843038
• LOTUS: LTS0194589
• wikiData: Q104985695