maoecrystal I

Details

• Internal ID: 36422adf-c4c5-46eb-8036-eb4a07ff95c7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: [(1S,2S,5R,8S,9R,10S,11R,12R,13S,15R)-9,10,13,15-tetrahydroxy-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(C(CC(C23C1C(C(C45C2CCC(C4)C(=C)C5=O)(OC3)O)O)O)O)C
• SMILES (Isomeric): CC(=O)OC[C@@]1([C@H](C[C@H]([C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2CC[C@H](C4)C(=C)C5=O)(OC3)O)O)O)O)C
• InChI: InChI=1S/C22H30O8/c1-10-12-4-5-13-20-9-30-22(28,21(13,7-12)17(10)26)18(27)16(20)19(3,8-29-11(2)23)14(24)6-15(20)25/h12-16,18,24-25,27-28H,1,4-9H2,2-3H3/t12-,13+,14+,15-,16-,18+,19-,20-,21+,22+/m1/s1
• InChI Key: HMWUNMFAGJJPBJ-MAZUHHGLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₈
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.19406791 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: -0.40

Synonyms

• CHEMBL253333

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	94.98%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.60%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.17%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.24%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	92.55%	90.17%
CHEMBL2581	P07339	Cathepsin D	91.65%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.45%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.42%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.72%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	84.30%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.12%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.69%	92.94%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.49%	97.28%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.05%	96.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.97%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.90%	91.07%

Plants that contains it

• Isodon eriocalyx
• Isodon xerophilus

Cross-Links

• PubChem: 44445756
• NPASS: NPC85391
• ChEMBL: CHEMBL253333
• LOTUS: LTS0004512
• wikiData: Q105030729