maoecrystal P

Details

• Internal ID: fadd03e2-7d4c-4db6-b8c8-3bb9d71c0392
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1S,2S,5R,8S,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-10-ene-7,9,16-trione
• SMILES (Canonical): CC1(C2CC(=O)C3(C1=C(C(=O)C45C3CCC(C4)C(=C)C5=O)O)CO2)C
• SMILES (Isomeric): CC1([C@H]2CC(=O)[C@@]3(C1=C(C(=O)[C@]45[C@H]3CC[C@H](C4)C(=C)C5=O)O)CO2)C
• InChI: InChI=1S/C20H22O5/c1-9-10-4-5-11-19(7-10,16(9)23)17(24)14(22)15-18(2,3)13-6-12(21)20(11,15)8-25-13/h10-11,13,22H,1,4-8H2,2-3H3/t10-,11-,13-,19+,20-/m1/s1
• InChI Key: PTXBJCCXMBZGPW-ZUIFNPILSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₅
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.14672380 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 1.60

Synonyms

• CHEMBL465683
• (1S,2S,5R,8S,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-10-ene-7,9,16-trione

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
CHEMBL3137262	O60341	LSD1/CoREST complex	92.75%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.70%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.67%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.30%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.13%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	89.43%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.82%	92.94%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.61%	96.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.14%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.78%	95.56%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.81%	85.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.46%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.37%	94.00%
CHEMBL259	P32245	Melanocortin receptor 4	81.75%	95.38%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	80.70%	98.99%
CHEMBL3012	Q13946	Phosphodiesterase 7A	80.21%	99.29%
CHEMBL5255	O00206	Toll-like receptor 4	80.10%	92.50%

Plants that contains it

• Isodon eriocalyx

Cross-Links

• PubChem: 20056132
• NPASS: NPC163249
• ChEMBL: CHEMBL465683
• LOTUS: LTS0204650
• wikiData: Q105214948