maoecrystal A

Details

• Internal ID: bd8d2782-cda1-4ecf-afaf-a2d8369d2dfb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: [(1S,2S,5R,7R,8S,10S,11R,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-7-yl] acetate
• SMILES (Canonical): CC(=O)OC1C(=C)C2CCC3C1(C2)C(=O)C(C4C35COC(C4(C)C)CC5=O)O
• SMILES (Isomeric): CC(=O)O[C@@H]1C(=C)[C@@H]2CC[C@@H]3[C@]1(C2)C(=O)[C@H]([C@H]4[C@]35CO[C@@H](C4(C)C)CC5=O)O
• InChI: InChI=1S/C22H28O6/c1-10-12-5-6-13-21(8-12,19(10)28-11(2)23)18(26)16(25)17-20(3,4)15-7-14(24)22(13,17)9-27-15/h12-13,15-17,19,25H,1,5-9H2,2-4H3/t12-,13-,15-,16+,17-,19-,21-,22-/m1/s1
• InChI Key: DCULYKVTBAXAER-XETVFITMSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₆
• Molecular Weight: 388.50 g/mol
• Exact Mass: 388.18858861 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 0.90

Synonyms

• 96850-30-5
• MaoecrystalA
• [(1S,2S,5R,7R,8S,10S,11R,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-7-yl] acetate
• CHEMBL465509
• HY-N2017
• MFCD02259438
• AKOS037514733
• AC-34506
• MS-26446
• CS-0018337
• FT-0701687

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	96.88%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.52%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.78%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.69%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	91.07%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.64%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.85%	92.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.36%	82.69%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.64%	96.38%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.63%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.24%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.64%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.57%	95.71%
CHEMBL1937	Q92769	Histone deacetylase 2	81.36%	94.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.18%	89.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.15%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.06%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.02%	92.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.00%	95.50%

Plants that contains it

• Isodon eriocalyx

Cross-Links

• PubChem: 20056131
• LOTUS: LTS0030310
• wikiData: Q104400509