(4bS,8aS,9R,10S)-9-[[(4bR,8aR)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol

Details

• Internal ID: 52fe7cac-cedf-41a3-9eb5-4131ef654e79
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (4bS,8aS,9R,10S)-9-[[(4bR,8aR)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
• SMILES (Canonical): CC(C)C1=C(C=C2C(=C1)C=CC3C2(CCCC3(C)C)C)OC4C(C5=CC(=C(C=C5C6(C4C(CCC6)(C)C)C)O)C(C)C)OC
• SMILES (Isomeric): CC(C)C1=C(C=C2C(=C1)C=C[C@H]3[C@]2(CCCC3(C)C)C)O[C@H]4[C@H](C5=CC(=C(C=C5[C@@]6([C@@H]4C(CCC6)(C)C)C)O)C(C)C)OC
• InChI: InChI=1S/C41H58O3/c1-24(2)27-21-29-31(22-32(27)42)41(10)19-13-17-39(7,8)37(41)36(35(29)43-11)44-33-23-30-26(20-28(33)25(3)4)14-15-34-38(5,6)16-12-18-40(30,34)9/h14-15,20-25,34-37,42H,12-13,16-19H2,1-11H3/t34-,35+,36+,37+,40+,41-/m1/s1
• InChI Key: OPWBFTHPRICVFB-LSDLPTNOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₈O₃
• Molecular Weight: 598.90 g/mol
• Exact Mass: 598.43859571 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 12.30

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
CHEMBL4040	P28482	MAP kinase ERK2	99.37%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.27%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.42%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.02%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.17%	99.15%
CHEMBL2581	P07339	Cathepsin D	92.85%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.78%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.09%	97.25%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.78%	91.03%
CHEMBL1914	P06276	Butyrylcholinesterase	88.37%	95.00%
CHEMBL4208	P20618	Proteasome component C5	87.46%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.83%	91.07%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	85.99%	94.97%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.81%	92.62%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.00%	89.62%
CHEMBL1937	Q92769	Histone deacetylase 2	84.59%	94.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.54%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.45%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.99%	100.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	81.37%	97.31%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.00%	92.88%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.94%	82.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.55%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.21%	97.09%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.10%	95.56%

Plants that contains it

• Cryptomeria japonica

Cross-Links

• PubChem: 12116653
• LOTUS: LTS0272498
• wikiData: Q105196596