(8aS,10S)-10-[[(4aR,5R,8S,8aS)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol

Details

• Internal ID: 920ca227-de2d-49d8-952b-850fb527d70e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (8aS,10S)-10-[[(4aR,5R,8S,8aS)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
• SMILES (Canonical): CC(C)C1CCC(C2C1C=C(CC2)CC3CC4C(CCCC4(C5=CC(=C(C=C35)C(C)C)O)C)(C)C)(C)O
• SMILES (Isomeric): CC(C)[C@@H]1CC[C@@]([C@H]2[C@@H]1C=C(CC2)C[C@@H]3C[C@H]4C(CCCC4(C5=CC(=C(C=C35)C(C)C)O)C)(C)C)(C)O
• InChI: InChI=1S/C35H54O2/c1-21(2)25-12-15-35(8,37)29-11-10-23(17-28(25)29)16-24-18-32-33(5,6)13-9-14-34(32,7)30-20-31(36)26(22(3)4)19-27(24)30/h17,19-22,24-25,28-29,32,36-37H,9-16,18H2,1-8H3/t24-,25+,28-,29-,32+,34?,35-/m1/s1
• InChI Key: ZBJRPMGEEOSMIM-IAKNXJSESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₄O₂
• Molecular Weight: 506.80 g/mol
• Exact Mass: 506.412380961 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 9.50

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	99.03%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	97.78%	93.99%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.73%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.57%	96.09%
CHEMBL1978	P11511	Cytochrome P450 19A1	94.97%	91.76%
CHEMBL2581	P07339	Cathepsin D	93.43%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	92.96%	95.93%
CHEMBL1937	Q92769	Histone deacetylase 2	92.54%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.22%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.24%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.10%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.83%	94.45%
CHEMBL261	P00915	Carbonic anhydrase I	88.79%	96.76%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.04%	93.40%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.01%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.28%	89.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.99%	99.15%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.94%	91.03%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	85.78%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.72%	92.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.38%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.16%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.64%	96.77%

Plants that contains it

• Cryptomeria japonica

Cross-Links

• PubChem: 163193848
• LOTUS: LTS0113849
• wikiData: Q105370663