(4aS,5R,8aR)-5-[(1S)-1-hydroxy-4-methylpent-3-enyl]-2,5-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,8a-dicarbaldehyde

Details

• Internal ID: d8fb3f71-5e7e-46b2-9039-328a90a96882
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (4aS,5R,8aR)-5-[(1S)-1-hydroxy-4-methylpent-3-enyl]-2,5-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,8a-dicarbaldehyde
• SMILES (Canonical): CC1=C(C2(CCCC(C2CC1)(C)C(CC=C(C)C)O)C=O)C=O
• SMILES (Isomeric): CC1=C([C@]2(CCC[C@@]([C@@H]2CC1)(C)[C@H](CC=C(C)C)O)C=O)C=O
• InChI: InChI=1S/C20H30O3/c1-14(2)6-9-18(23)19(4)10-5-11-20(13-22)16(12-21)15(3)7-8-17(19)20/h6,12-13,17-18,23H,5,7-11H2,1-4H3/t17-,18-,19+,20-/m0/s1
• InChI Key: UMYSTEHACYDMKV-HAGHYFMRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 3.30

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
CHEMBL2581	P07339	Cathepsin D	92.21%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.69%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.48%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.25%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.22%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.63%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.33%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.08%	95.50%
CHEMBL1937	Q92769	Histone deacetylase 2	88.48%	94.75%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.64%	98.75%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.47%	91.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.05%	97.09%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.84%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.80%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.26%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.11%	100.00%

Plants that contains it

• Porella platyphylla

Cross-Links

• PubChem: 163050575
• LOTUS: LTS0085281
• wikiData: Q105275832