Rabdosin B

Details

• Internal ID: 8a7e181d-89e2-4527-b192-e4fe499cd38b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: [(1S,1'R,3'S,5R,6S,7S,9S)-3'-acetyloxy-7-hydroxy-6',6'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1C(CCC(C12COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)OC(=O)C)(C)C
• SMILES (Isomeric): CC(=O)OC[C@H]1[C@@]2(COC(=O)[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O)[C@H](CCC1(C)C)OC(=O)C
• InChI: InChI=1S/C24H32O8/c1-12-15-8-16(27)19-23(9-15,20(12)28)21(29)31-11-24(19)17(10-30-13(2)25)22(4,5)7-6-18(24)32-14(3)26/h15-19,27H,1,6-11H2,2-5H3/t15-,16+,17-,18+,19-,23+,24+/m1/s1
• InChI Key: LUXJXSFHXOVGTA-DUAAMXSASA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₈
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.20971797 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 2.10

Synonyms

• 84304-92-7
• ((1R,2S,4a'S,5'S,6R,7'S,9a'S)-2-acetoxy-5'-hydroxy-5,5-dimethyl-8'-methylene-1',9'-dioxohexahydro-1'H,3'H-spiro[cyclohexane-1,4'-[7,9a]methanocyclohepta[c]pyran]-6-yl)methyl acetate
• HY-N7229
• AKOS040762266
• FS-7625
• CS-0107273
• Enmein, 5,8-bis(acetyloxy)-8,10-deepoxy-13-deoxy-, acetate, (5alpha)-
• [(1S,1'R,3'S,5R,6S,7S,9S)-3'-acetyloxy-7-hydroxy-6',6'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl]methyl acetate

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
CHEMBL4040	P28482	MAP kinase ERK2	99.06%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.85%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.17%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.57%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.80%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.40%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.84%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.75%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.96%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.12%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	86.30%	91.19%
CHEMBL2581	P07339	Cathepsin D	86.06%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	84.79%	95.93%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.28%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.88%	89.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.65%	89.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.39%	95.50%
CHEMBL1871	P10275	Androgen Receptor	82.80%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.48%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.37%	97.14%
CHEMBL5255	O00206	Toll-like receptor 4	82.21%	92.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.93%	93.04%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.83%	94.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.77%	99.23%

Plants that contains it

• Isodon excisoides
• Isodon japonicus
• Isodon longitubus
• Isodon rubescens
• Rosa rugosa
• Rubus chingii var. suavissimus
• Rubus irenaeus

Cross-Links

• PubChem: 14109027
• LOTUS: LTS0078290
• wikiData: Q104398865