Macrosporusone D

Details

• Internal ID: 2c1f80f5-00a7-4280-96d5-f690146e6971
• Taxonomy: Benzenoids > Dibenzocycloheptenes
• IUPAC Name: (1S,14R,24S)-3,9,19,24-tetrahydroxy-5-methoxy-17-methyl-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),3,8,10,12(26),16(25),17,19-octaene-7,15,21-trione
• SMILES (Canonical): CC1=CC(=C2C3=C1C(=O)C4C(C3(COC2=O)C5=C4C6=C7C(=C5O)C(OC(=O)C7=C(C=C6)O)OC)O)O
• SMILES (Isomeric): CC1=CC(=C2C3=C1C(=O)[C@H]4[C@@H]([C@]3(COC2=O)C5=C4C6=C7C(=C5O)C(OC(=O)C7=C(C=C6)O)OC)O)O
• InChI: InChI=1S/C26H18O10/c1-7-5-10(28)15-18-11(7)20(29)16-13-8-3-4-9(27)14-12(8)17(25(34-2)36-24(14)33)21(30)19(13)26(18,22(16)31)6-35-23(15)32/h3-5,16,22,25,27-28,30-31H,6H2,1-2H3/t16-,22-,25?,26-/m0/s1
• InChI Key: WZJUDSHVYVPUAR-WSIOJEQCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₁₈O₁₀
• Molecular Weight: 490.40 g/mol
• Exact Mass: 490.08999677 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 3.00

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	99.77%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.01%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.85%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.59%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	96.04%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.59%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.19%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.64%	94.00%
CHEMBL2581	P07339	Cathepsin D	90.50%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.36%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.27%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.54%	93.99%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.96%	93.65%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.28%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	84.85%	94.73%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.17%	93.03%
CHEMBL2535	P11166	Glucose transporter	83.23%	98.75%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.78%	83.10%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.33%	92.62%
CHEMBL4530	P00488	Coagulation factor XIII	81.09%	96.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.86%	92.94%
CHEMBL1937	Q92769	Histone deacetylase 2	80.60%	94.75%

Plants that contains it

• Catharanthus roseus

Cross-Links

• PubChem: 146683386
• LOTUS: LTS0077070
• wikiData: Q104888735