[(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bS)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 29bf0e19-fbf5-4f9c-984f-7e66e3733f4b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids
• IUPAC Name: [(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bS)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1(CCC2(CC=C3C4(CCC5C(C(CCC5(C4CCC3(C2C1)C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)(C)C)C)C)C
• SMILES (Isomeric): C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@@]5(CC[C@@H](C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)OC(=O)/C=C\C6=CC(=C(C=C6)O)OC)C)C)(C)C
• InChI: InChI=1S/C40H58O4/c1-35(2)22-23-37(5)18-14-30-39(7)19-15-29-36(3,4)33(44-34(42)13-11-26-10-12-27(41)28(24-26)43-9)17-21-38(29,6)31(39)16-20-40(30,8)32(37)25-35/h10-14,24,29,31-33,41H,15-23,25H2,1-9H3/b13-11-/t29-,31+,32+,33-,37-,38+,39-,40+/m0/s1
• InChI Key: HKZGZNSIWGBZTM-NYPDAYKXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₈O₄
• Molecular Weight: 602.90 g/mol
• Exact Mass: 602.43351033 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 11.60

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	99.63%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.14%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.63%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.54%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.41%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.29%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	91.85%	89.62%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	91.24%	85.30%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.54%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.17%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.09%	97.09%
CHEMBL3194	P02766	Transthyretin	88.99%	90.71%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.74%	91.03%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.50%	91.07%
CHEMBL2535	P11166	Glucose transporter	87.35%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.33%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.80%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.23%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.06%	97.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.61%	95.50%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	82.56%	83.65%
CHEMBL340	P08684	Cytochrome P450 3A4	80.86%	91.19%

Plants that contains it

• Bruguiera cylindrica

Cross-Links

• PubChem: 162963904
• LOTUS: LTS0234068
• wikiData: Q105030035