(4S)-4-[(E,1S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-formyl-1-methoxypent-3-enoxy]-2-[[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]cyclobutene-1-carbaldehyde

Details

• Internal ID: 0ba5b84b-aee9-41b3-b965-4e5664a1e193
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (4S)-4-[(E,1S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-formyl-1-methoxypent-3-enoxy]-2-[[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]cyclobutene-1-carbaldehyde
• SMILES (Canonical): CC1(CCCC2(C1CCC(=C)C2CC=C(CC(OC)OC3CC(=C3C=O)CC4C(=C)CCC5C4(CCCC5(C)C)C)C=O)C)C
• SMILES (Isomeric): C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C/C=C(\C[C@@H](OC)O[C@H]3CC(=C3C=O)C[C@@H]4C(=C)CC[C@@H]5[C@@]4(CCCC5(C)C)C)/C=O)(C)C
• InChI: InChI=1S/C41H62O4/c1-27-12-16-35-38(3,4)18-10-20-40(35,7)32(27)15-14-29(25-42)22-37(44-9)45-34-24-30(31(34)26-43)23-33-28(2)13-17-36-39(5,6)19-11-21-41(33,36)8/h14,25-26,32-37H,1-2,10-13,15-24H2,3-9H3/b29-14+/t32-,33+,34-,35-,36-,37-,40+,41+/m0/s1
• InChI Key: DRFPZBVYKVDYOL-LEYMYUARSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₂O₄
• Molecular Weight: 618.90 g/mol
• Exact Mass: 618.46481045 g/mol
• Topological Polar Surface Area (TPSA): 52.60 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	97.29%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.17%	97.25%
CHEMBL233	P35372	Mu opioid receptor	94.08%	97.93%
CHEMBL2581	P07339	Cathepsin D	93.12%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.20%	95.56%
CHEMBL5203	P33316	dUTP pyrophosphatase	90.61%	99.18%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.85%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.04%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.44%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.85%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.81%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.56%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.79%	100.00%
CHEMBL1977	P11473	Vitamin D receptor	82.51%	99.43%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.27%	82.69%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.73%	91.07%
CHEMBL2664	P23526	Adenosylhomocysteinase	80.65%	86.67%
CHEMBL340	P08684	Cytochrome P450 3A4	80.41%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.11%	92.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.01%	95.50%

Plants that contains it

• Alpinia calcarata

Cross-Links

• PubChem: 163003621
• LOTUS: LTS0056308
• wikiData: Q104987373