[(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate

Details

• Internal ID: c7d175c0-12ba-45c7-95ae-06925474dcd0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC(C)(CCC2C(=C)CCC3C2(CCCC3(C)C)C)C=C)O)O)OC(=O)C
• SMILES (Isomeric): C[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@](C)(CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C=C)O)O)OC(=O)C
• InChI: InChI=1S/C28H46O6/c1-9-27(7,34-25-23(31)22(30)24(18(3)32-25)33-19(4)29)16-13-20-17(2)11-12-21-26(5,6)14-10-15-28(20,21)8/h9,18,20-25,30-31H,1-2,10-16H2,3-8H3/t18-,20-,21-,22+,23+,24+,25-,27-,28+/m0/s1
• InChI Key: ZTNQJRLNKSLKMO-QQYBNUSVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₆O₆
• Molecular Weight: 478.70 g/mol
• Exact Mass: 478.32943918 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 5.20

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	98.74%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.34%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.80%	98.95%
CHEMBL1977	P11473	Vitamin D receptor	91.00%	99.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.41%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.56%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.83%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.35%	97.09%
CHEMBL5028	O14672	ADAM10	84.83%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.39%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.01%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.74%	91.07%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.63%	95.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.23%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	83.21%	98.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.16%	95.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.53%	98.75%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.06%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.74%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	81.57%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.25%	94.45%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.17%	89.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.06%	82.50%
CHEMBL5255	O00206	Toll-like receptor 4	80.54%	92.50%

Plants that contains it

• Aster spathulifolius

Cross-Links

• PubChem: 44575995
• LOTUS: LTS0060374
• wikiData: Q105383043