LongipedlactoneB

Details

• Internal ID: 2864810f-d3fd-461d-bd35-b707a21dc9dc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (1S,9R,12S,13R,16S,18S)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one
• SMILES (Canonical): CC1=CCC(OC1=O)C(C)C2CCC3(C4CCC5C(=CC4(CC3C2=C)O)C=CC(=O)OC5(C)C)C
• SMILES (Isomeric): CC1=CC[C@@H](OC1=O)[C@H](C)[C@@H]2CC[C@]3([C@@H]4CC[C@@H]5C(=C[C@]4(C[C@H]3C2=C)O)C=CC(=O)OC5(C)C)C
• InChI: InChI=1S/C30H40O5/c1-17-7-10-24(34-27(17)32)19(3)21-13-14-29(6)23(18(21)2)16-30(33)15-20-8-12-26(31)35-28(4,5)22(20)9-11-25(29)30/h7-8,12,15,19,21-25,33H,2,9-11,13-14,16H2,1,3-6H3/t19-,21-,22-,23+,24-,25+,29-,30-/m1/s1
• InChI Key: NHRSXCUUAIYPDX-SSFSOOTESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₀O₅
• Molecular Weight: 480.60 g/mol
• Exact Mass: 480.28757437 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 5.10

Synonyms

• LongipedlactoneB
• Longipedlactone B

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.67%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.82%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.66%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.35%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	92.27%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.21%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.17%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.50%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.45%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.30%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.96%	96.77%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.58%	93.03%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.92%	90.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.89%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.74%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.47%	93.40%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.34%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.91%	96.61%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.20%	93.04%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.16%	93.00%

Plants that contains it

• Kadsura coccinea

Cross-Links

• PubChem: 11525863
• LOTUS: LTS0087542
• wikiData: Q105179563