Sorocein A

Details

• Internal ID: 6d0a425f-dcf6-4aba-97b8-68f23b2c82ab
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > 3-prenylated flavans
• IUPAC Name: 17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
• SMILES (Canonical): CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C=CC6=C(C=C(C=C6)O)O)C7=C8C(=C(C=C7)O)C=CC(O8)(C)C
• SMILES (Isomeric): CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)/C=C/C6=C(C=C(C=C6)O)O)C7=C8C(=C(C=C7)O)C=CC(O8)(C)C
• InChI: InChI=1S/C39H34O8/c1-20-14-27-25-9-8-24(41)19-33(25)45-39(29-10-11-30(42)26-12-13-38(2,3)47-37(26)29)36(27)28(15-20)35-32(44)16-21(17-34(35)46-39)4-5-22-6-7-23(40)18-31(22)43/h4-13,15-19,27-28,36,40-44H,14H2,1-3H3/b5-4+
• InChI Key: YSIMPAVIBIIDOC-SNAWJCMRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₃₄O₈
• Molecular Weight: 630.70 g/mol
• Exact Mass: 630.22536804 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 7.10

Synonyms

• 137460-77-6
• 17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
• 3aH-Benzo(3,4)(2)benzopyrano(1,8-bc)(1)benzopyran-4,11-diol, 6-(2-(2,4-dihydroxyphenyl)ethenyl)-1,8a,13b,13c-tetrahydro-8a-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-2-methyl-

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	99.63%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.21%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	94.32%	91.49%
CHEMBL230	P35354	Cyclooxygenase-2	94.27%	89.63%
CHEMBL2581	P07339	Cathepsin D	94.06%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.88%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.31%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.99%	96.09%
CHEMBL3038469	P24941	CDK2/Cyclin A	92.98%	91.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.41%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.78%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.61%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.52%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.49%	97.09%
CHEMBL1914	P06276	Butyrylcholinesterase	88.04%	95.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.02%	93.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.10%	85.14%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.91%	89.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.82%	99.23%
CHEMBL4208	P20618	Proteasome component C5	86.24%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	85.01%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.95%	99.15%
CHEMBL217	P14416	Dopamine D2 receptor	83.22%	95.62%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.06%	100.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.91%	85.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.75%	90.71%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.64%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	80.41%	91.19%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	80.10%	98.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.06%	95.89%

Plants that contains it

• Sorocea bonplandii
• Sorocea guilleminiana

Cross-Links

• PubChem: 6443653
• LOTUS: LTS0254586
• wikiData: Q104403237