Casearborin B

Details

• Internal ID: 2382030c-2839-4bd6-808a-c3c8f74d15cc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: [(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 4-hydroxy-3-methoxybenzoate
• InChI: InChI=1S/C32H40O9/c1-8-18(2)11-13-31(6)19(3)12-14-32-24(29(38-20(4)33)41-30(32)39-21(5)34)16-23(17-27(31)32)40-28(36)22-9-10-25(35)26(15-22)37-7/h8-11,15-16,19,23,27,29-30,35H,1,12-14,17H2,2-7H3/b18-11+/t19-,23+,27+,29+,30-,31-,32-/m1/s1
• InChI Key: HSCLLTPGIBCIBD-DZHOVOBOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₀O₉
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.26723285 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 6.10

Synonyms

• 272771-15-0
• NSC703076
• CHEMBL505172
• DTXSID90417729

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	99.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.57%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.45%	86.33%
CHEMBL4208	P20618	Proteasome component C5	92.62%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.33%	96.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	91.76%	90.24%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.47%	92.94%
CHEMBL340	P08684	Cytochrome P450 3A4	89.42%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.94%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.62%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.52%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.21%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.17%	91.07%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.04%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.25%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.03%	100.00%
CHEMBL3194	P02766	Transthyretin	83.23%	90.71%
CHEMBL4530	P00488	Coagulation factor XIII	82.17%	96.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.69%	89.50%
CHEMBL5028	O14672	ADAM10	80.56%	97.50%

Plants that contains it

• Casearia arborea

Cross-Links

• PubChem: 5352095
• LOTUS: LTS0212710
• wikiData: Q82227862