methyl (4aS,5R,6R,6aR,7S,11aS,11bR)-5,6-dihydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-carboxylate

Details

• Internal ID: 129e1b6b-0e7b-4ec1-bdd6-7ac92f6a9b6f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: methyl (4aS,5R,6R,6aR,7S,11aS,11bR)-5,6-dihydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-carboxylate
• SMILES (Canonical): CC1(CCCC2(C1C(C(C3C2CC4=C(C3C(=O)OC)C=CO4)O)O)C)C
• SMILES (Isomeric): C[C@]12CCCC([C@@H]1[C@H]([C@@H]([C@@H]3[C@@H]2CC4=C([C@H]3C(=O)OC)C=CO4)O)O)(C)C
• InChI: InChI=1S/C21H30O5/c1-20(2)7-5-8-21(3)12-10-13-11(6-9-26-13)14(19(24)25-4)15(12)16(22)17(23)18(20)21/h6,9,12,14-18,22-23H,5,7-8,10H2,1-4H3/t12-,14+,15+,16+,17-,18-,21+/m0/s1
• InChI Key: MTERRCUWEHAXPL-NZIWOHBDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₅
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.20932405 g/mol
• Topological Polar Surface Area (TPSA): 79.90 Ų
• XlogP: 3.40

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	97.71%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.53%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.84%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.39%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.94%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.07%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.61%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.20%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.04%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.03%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.89%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.48%	92.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.54%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.39%	97.14%
CHEMBL2581	P07339	Cathepsin D	80.20%	98.95%

Plants that contains it

• Pterodon emarginatus

Cross-Links

• PubChem: 101640159
• LOTUS: LTS0054252
• wikiData: Q105171654