(1S,12S)-17-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol

Details

• Internal ID: 5f551a5b-023a-49e1-8d6a-9b5441d015d5
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: (1S,12S)-17-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol
• SMILES (Canonical): COC1=C(C=CC2=C1OCC3C2OC4=CC5=C(C=C34)OCO5)O
• SMILES (Isomeric): COC1=C(C=CC2=C1OC[C@H]3[C@@H]2OC4=CC5=C(C=C34)OCO5)O
• InChI: InChI=1S/C17H14O6/c1-19-17-11(18)3-2-8-15-10(6-20-16(8)17)9-4-13-14(22-7-21-13)5-12(9)23-15/h2-5,10,15,18H,6-7H2,1H3/t10-,15-/m1/s1
• InChI Key: UXAJJVDCDOFKCY-MEBBXXQBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₆
• Molecular Weight: 314.29 g/mol
• Exact Mass: 314.07903816 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: 2.40

Synonyms

There are no found synonyms.

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	98.98%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.79%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.45%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.16%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.78%	92.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.72%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.56%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.06%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.91%	96.77%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	86.20%	82.67%
CHEMBL2535	P11166	Glucose transporter	85.29%	98.75%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.08%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.76%	89.00%
CHEMBL2581	P07339	Cathepsin D	82.26%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.57%	93.40%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.70%	89.62%

Plants that contains it

• Dalbergia spruceana

Cross-Links

• PubChem: 162957125
• LOTUS: LTS0085529
• wikiData: Q105280666