Orientanol C

Details

• Internal ID: 168fbcf9-20fa-4d0c-b10a-86d518aa1068
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: (2S,10S)-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaene-2,6,10-triol
• SMILES (Canonical): CC(=CCC1=C(C=CC2=C1OC3(C2(COC4=C3C=C5C=CC(OC5=C4)(C)C)O)O)O)C
• SMILES (Isomeric): CC(=CCC1=C(C=CC2=C1O[C@@]3([C@]2(COC4=C3C=C5C=CC(OC5=C4)(C)C)O)O)O)C
• InChI: InChI=1S/C25H26O6/c1-14(2)5-6-16-19(26)8-7-17-22(16)31-25(28)18-11-15-9-10-23(3,4)30-20(15)12-21(18)29-13-24(17,25)27/h5,7-12,26-28H,6,13H2,1-4H3/t24-,25+/m1/s1
• InChI Key: MWXSRUJUWMLCJD-RPBOFIJWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₆O₆
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.17293854 g/mol
• Topological Polar Surface Area (TPSA): 88.40 Ų
• XlogP: 3.60

Synonyms

• LMPK12070003

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	99.79%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.44%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	97.40%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.56%	98.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	93.10%	85.30%
CHEMBL4208	P20618	Proteasome component C5	92.03%	90.00%
CHEMBL221	P23219	Cyclooxygenase-1	90.16%	90.17%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.48%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.84%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.61%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.83%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.75%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	85.21%	95.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.57%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.53%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	82.98%	94.73%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.54%	90.24%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.39%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.81%	95.56%

Plants that contains it

• Erythrina lysistemon
• Erythrina poeppigiana
• Erythrina variegata

Cross-Links

• PubChem: 42607512
• LOTUS: LTS0245647
• wikiData: Q105173850