Maoecrystal R

Details

• Internal ID: 98cc44b0-5061-4451-b9bc-b348fabba85c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: [(1S,2S,5R,8S,9R,10S,11R,12S,15R)-10,15-diacetyloxy-9-hydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1(CCC(C23C1C(C(C45C2CCC(C4)C(=C)C5=O)(OC3)O)OC(=O)C)OC(=O)C)C
• SMILES (Isomeric): CC(=O)OC[C@]1(CC[C@H]([C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2CC[C@H](C4)C(=C)C5=O)(OC3)O)OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C26H34O9/c1-13-17-6-7-18-24-12-33-26(31,25(18,10-17)21(13)30)22(35-16(4)29)20(24)23(5,11-32-14(2)27)9-8-19(24)34-15(3)28/h17-20,22,31H,1,6-12H2,2-5H3/t17-,18+,19-,20-,22+,23-,24-,25+,26+/m1/s1
• InChI Key: NETLVPWZRKTNPY-PYAZLTRKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₄O₉
• Molecular Weight: 490.50 g/mol
• Exact Mass: 490.22028266 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 1.70

Synonyms

• CHEMBL1641882

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.19%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.44%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.00%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.70%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.39%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.37%	96.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.81%	82.69%
CHEMBL2581	P07339	Cathepsin D	88.67%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	87.64%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	86.89%	90.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.11%	92.94%
CHEMBL340	P08684	Cytochrome P450 3A4	85.74%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.57%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.53%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.19%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.70%	93.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.43%	95.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.40%	97.28%
CHEMBL5255	O00206	Toll-like receptor 4	82.49%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.20%	92.62%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.15%	94.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.00%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.89%	91.07%
CHEMBL5028	O14672	ADAM10	80.64%	97.50%

Plants that contains it

• Isodon eriocalyx
• Portulaca grandiflora

Cross-Links

• PubChem: 53316534
• NPASS: NPC274827
• ChEMBL: CHEMBL1641882
• LOTUS: LTS0155821
• wikiData: Q105206286