Rhabdastin G

Details

• Internal ID: c3ebce1a-564b-4f72-803e-9625e04c5527
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3Z,3aS,5aR,7S,9aR,9bS)-3-[(E)-4-[(1S,2R,3R,5R)-2,3-dihydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclopentyl]but-3-en-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate
• SMILES (Canonical): CC(=C1C(=O)CC2C1(CCC3C2(CCC(C3(C)C)OC(=O)C)C)C)C=CC4C(CC(C4(C)O)O)C(C)(C)O
• SMILES (Isomeric): C/C(=C\1/C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)OC(=O)C)C)C)/C=C/[C@H]4[C@@H](C[C@H]([C@]4(C)O)O)C(C)(C)O
• InChI: InChI=1S/C32H50O6/c1-18(10-11-20-21(29(5,6)36)16-25(35)32(20,9)37)27-22(34)17-24-30(7)15-13-26(38-19(2)33)28(3,4)23(30)12-14-31(24,27)8/h10-11,20-21,23-26,35-37H,12-17H2,1-9H3/b11-10+,27-18+/t20-,21+,23-,24-,25+,26-,30-,31-,32+/m0/s1
• InChI Key: XYIKEKVGSQWPLG-BNHQCWCPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₀O₆
• Molecular Weight: 530.70 g/mol
• Exact Mass: 530.36073931 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 5.10

Synonyms

• CHEMBL1224729

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	96.76%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.18%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.16%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.72%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.39%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.25%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.96%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.65%	89.00%
CHEMBL2996	Q05655	Protein kinase C delta	88.94%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.57%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.86%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.50%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	85.31%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.94%	93.04%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.45%	92.94%
CHEMBL5028	O14672	ADAM10	83.93%	97.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.72%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.17%	97.14%
CHEMBL1902	P62942	FK506-binding protein 1A	81.48%	97.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.81%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46938943
• LOTUS: LTS0216212
• wikiData: Q105344503