[(1S,2S,4aS,5R,6S,8S,8aS)-2-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-1,4a,6-trimethyl-7-oxo-2,3,4,6,8,8a-hexahydronaphthalen-1-yl]methyl acetate

Details

• Internal ID: da3e7175-d70f-4281-bc69-868074d547de
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: [(1S,2S,4aS,5R,6S,8S,8aS)-2-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-1,4a,6-trimethyl-7-oxo-2,3,4,6,8,8a-hexahydronaphthalen-1-yl]methyl acetate
• SMILES (Canonical): CC1C(=O)C(C2C(C1(CCC3=COC=C3)O)(CCC(C2(C)COC(=O)C)OC(=O)C)C)O
• SMILES (Isomeric): C[C@@H]1C(=O)[C@H]([C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CC[C@@H]([C@]2(C)COC(=O)C)OC(=O)C)C)O
• InChI: InChI=1S/C24H34O8/c1-14-19(27)20(28)21-22(4,13-31-15(2)25)18(32-16(3)26)7-9-23(21,5)24(14,29)10-6-17-8-11-30-12-17/h8,11-12,14,18,20-21,28-29H,6-7,9-10,13H2,1-5H3/t14-,18+,20-,21+,22+,23+,24-/m1/s1
• InChI Key: JZHOSKVGCDOWCU-UBIOLHTPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₈
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.22536804 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: 2.20

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
CHEMBL4040	P28482	MAP kinase ERK2	99.53%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.95%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.36%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.52%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.66%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.63%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.12%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.94%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.89%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.16%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.29%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.07%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.03%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.54%	97.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.98%	97.28%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.22%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.09%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.24%	82.69%
CHEMBL299	P17252	Protein kinase C alpha	80.80%	98.03%

Plants that contains it

• Leonurus sibiricus

Cross-Links

• PubChem: 162895597
• LOTUS: LTS0074133
• wikiData: Q105137404