3-[[(4aR,5S,6R,8aR)-5-[2-[(3R,5S)-5-[(2S,4R)-4-[2-[(1S,2R,4aR,8aR)-5-[(2-carboxyacetyl)oxymethyl]-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxolan-2-yl]oxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-3-oxopropanoic acid

Details

• Internal ID: 0d54aa51-c2c2-4870-b5b1-6f0857f7e2b6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: 3-[[(4aR,5S,6R,8aR)-5-[2-[(3R,5S)-5-[(2S,4R)-4-[2-[(1S,2R,4aR,8aR)-5-[(2-carboxyacetyl)oxymethyl]-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxolan-2-yl]oxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-3-oxopropanoic acid
• SMILES (Canonical): CC1CCC2(C(C1(C)CCC3CC(OC3)OC4CC(CO4)CCC5(C(CCC6(C5CCC=C6COC(=O)CC(=O)O)C)C)C)CCC=C2COC(=O)CC(=O)O)C
• SMILES (Isomeric): C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC[C@@H]3C[C@@H](OC3)O[C@H]4C[C@H](CO4)CC[C@]5([C@@H](CC[C@@]6([C@@H]5CCC=C6COC(=O)CC(=O)O)C)C)C)CCC=C2COC(=O)CC(=O)O)C
• InChI: InChI=1S/C46H70O11/c1-29-13-17-45(5)33(27-53-39(51)23-37(47)48)9-7-11-35(45)43(29,3)19-15-31-21-41(55-25-31)57-42-22-32(26-56-42)16-20-44(4)30(2)14-18-46(6)34(10-8-12-36(44)46)28-54-40(52)24-38(49)50/h9-10,29-32,35-36,41-42H,7-8,11-28H2,1-6H3,(H,47,48)(H,49,50)/t29-,30-,31-,32-,35-,36-,41+,42+,43+,44+,45+,46+/m1/s1
• InChI Key: NCYCDPNOVRNLKZ-POSFNOIMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₀O₁₁
• Molecular Weight: 799.00 g/mol
• Exact Mass: 798.49181304 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 9.70

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.90%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.56%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.34%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.98%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	90.13%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	88.77%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	87.07%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.62%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.98%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.70%	99.17%
CHEMBL2581	P07339	Cathepsin D	84.54%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.36%	95.56%
CHEMBL1914	P06276	Butyrylcholinesterase	80.88%	95.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.64%	100.00%

Plants that contains it

• Ageratum conyzoides
• Baccharis heterophylla
• Baccharis patagonica
• Baccharis peruviana
• Ophryosporus charua
• Ophryosporus macrodon

Cross-Links

• PubChem: 162903609
• LOTUS: LTS0119057
• wikiData: Q105144241