(2Z)-2-[(3S,4S,5S,6R,10S)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal

Details

• Internal ID: 1e063cd2-2213-461c-82e9-c4caa5f0c9a0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: (2Z)-2-[(3S,4S,5S,6R,10S)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal
• SMILES (Canonical): CC(=CCCC(=C)C=CC=C(CO)C1CCC2(C1O)C(C(=C(C)C=O)CCC2(C)O)CCCO)C
• SMILES (Isomeric): CC(=CCCC(=C)/C=C/C=C(/CO)\[C@@H]1CC[C@@]2([C@H]1O)[C@@H](/C(=C(/C)\C=O)/CC[C@]2(C)O)CCCO)C
• InChI: InChI=1S/C30H46O5/c1-21(2)9-6-10-22(3)11-7-12-24(20-33)26-15-17-30(28(26)34)27(13-8-18-31)25(23(4)19-32)14-16-29(30,5)35/h7,9,11-12,19,26-28,31,33-35H,3,6,8,10,13-18,20H2,1-2,4-5H3/b11-7+,24-12-,25-23-/t26-,27+,28-,29-,30-/m0/s1
• InChI Key: XVFORSWJIMCHND-HWEIDYSJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₅
• Molecular Weight: 486.70 g/mol
• Exact Mass: 486.33452456 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 4.20

Synonyms

• CHEMBL510803
• (2Z)-2-[(3S,4S,5S,6R,10S)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal

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	97.87%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.37%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.18%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	90.54%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.99%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.27%	95.50%
CHEMBL2581	P07339	Cathepsin D	88.83%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.96%	92.94%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.74%	91.24%
CHEMBL233	P35372	Mu opioid receptor	85.19%	97.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.47%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.36%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	83.65%	94.75%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.31%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.12%	96.90%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.09%	97.09%
CHEMBL2061	P19793	Retinoid X receptor alpha	82.69%	91.67%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.92%	93.03%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	80.61%	95.52%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.34%	97.50%

Plants that contains it

• Iris domestica
• Iris tectorum

Cross-Links

• PubChem: 10791126
• NPASS: NPC257485
• ChEMBL: CHEMBL510803
• LOTUS: LTS0012960
• wikiData: Q105342852