(4aR,6aS,6bS,8aS,10S,12aS,14aS,14bS)-10-acetyloxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: 4c042d67-6ac4-49b7-afd6-e2b86a48a4db
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids
• IUPAC Name: (4aR,6aS,6bS,8aS,10S,12aS,14aS,14bS)-10-acetyloxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CCC4(C3=CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C
• SMILES (Isomeric): CC(=O)O[C@H]1CC[C@]2([C@@H]3CC[C@]4([C@@H]5CC(CC[C@]5(CC=C4[C@]3(CC[C@@H]2C1(C)C)C)C(=O)O)(C)C)C)C
• InChI: InChI=1S/C32H50O4/c1-20(33)36-25-12-15-29(6)21(28(25,4)5)9-13-30(7)22(29)10-14-31(8)23(30)11-16-32(26(34)35)18-17-27(2,3)19-24(31)32/h11,21-22,24-25H,9-10,12-19H2,1-8H3,(H,34,35)/t21-,22+,24+,25+,29-,30+,31-,32+/m1/s1
• InChI Key: UROPGAQBZGIPQC-IOQLVHBJSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₀O₄
• Molecular Weight: 498.70 g/mol
• Exact Mass: 498.37091007 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 8.40

Synonyms

• (4aR,6aS,6bS,8aS,10S,12aS,14aS,14bS)-10-acetyloxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.96%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.66%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.25%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	86.97%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.13%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.15%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.87%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.79%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.22%	95.89%
CHEMBL2581	P07339	Cathepsin D	82.21%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.34%	89.00%
CHEMBL5028	O14672	ADAM10	80.75%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	80.14%	90.17%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.08%	94.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.03%	99.23%

Plants that contains it

• Croton megalocarpus
• Maprounea guianensis
• Nealchornea yapurensis
• Phytolacca acinosa
• Rhabdodendron amazonicum
• Rhabdodendron macrophyllum

Cross-Links

• PubChem: 641666
• LOTUS: LTS0131035
• wikiData: Q105277911