(1S,7R,7'R,14R,16R,19R)-4',5',7,7',10,11,16,21,22-nonamethyl-7,7',16-tris[(4R,8R)-4,8,12-trimethyltridecyl]spiro[8,13,15-trioxapentacyclo[12.4.4.01,14.03,12.04,9]docosa-3(12),4(9),10,21-tetraene-19,2'-8,9-dihydro-1H-furo[3,2-f]chromene]-20-one

Details

• Internal ID: 09af607a-986b-4ca5-806c-4a7a8ef999ec
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1S,7R,7'R,14R,16R,19R)-4',5',7,7',10,11,16,21,22-nonamethyl-7,7',16-tris[(4R,8R)-4,8,12-trimethyltridecyl]spiro[8,13,15-trioxapentacyclo[12.4.4.01,14.03,12.04,9]docosa-3(12),4(9),10,21-tetraene-19,2'-8,9-dihydro-1H-furo[3,2-f]chromene]-20-one
• SMILES (Canonical): CC1=C(C2=C(CC34CCC(OC3(O2)C(=C(C(=O)C45CC6=C(O5)C(=C(C7=C6CCC(O7)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C)C)(C)CCCC(C)CCCC(C)CCCC(C)C)C8=C1OC(CC8)(C)CCCC(C)CCCC(C)CCCC(C)C)C
• SMILES (Isomeric): CC1=C(C2=C(C[C@]34CC[C@@](O[C@@]3(O2)C(=C(C(=O)[C@@]45CC6=C(O5)C(=C(C7=C6CC[C@@](O7)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C)C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C8=C1O[C@](CC8)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C
• InChI: InChI=1S/C86H142O6/c1-57(2)31-22-34-60(7)37-25-40-63(10)43-28-48-81(19)51-46-72-74-55-84-54-53-83(21,50-30-45-65(12)42-27-39-62(9)36-24-33-59(5)6)92-86(84,91-79(74)69(16)67(14)76(72)88-81)71(18)70(17)80(87)85(84)56-75-73-47-52-82(20,89-77(73)66(13)68(15)78(75)90-85)49-29-44-64(11)41-26-38-61(8)35-23-32-58(3)4/h57-65H,22-56H2,1-21H3/t60-,61-,62-,63-,64-,65-,81-,82-,83-,84+,85+,86+/m1/s1
• InChI Key: XGVMASJYFHMXGH-RHDVRMCPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₆H₁₄₂O₆
• Molecular Weight: 1272.00 g/mol
• Exact Mass: 1271.08064225 g/mol
• Topological Polar Surface Area (TPSA): 63.20 Ų
• XlogP: 29.30

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	93.55%	98.95%
CHEMBL1907	P15144	Aminopeptidase N	88.62%	93.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.72%	94.45%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.47%	88.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.33%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	86.19%	94.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.16%	90.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.44%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.39%	95.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.57%	89.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.39%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	83.84%	94.73%
CHEMBL4302	P08183	P-glycoprotein 1	83.44%	92.98%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.12%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.01%	93.40%
CHEMBL4588	P22894	Matrix metalloproteinase 8	82.98%	94.66%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	82.60%	95.34%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.04%	93.81%
CHEMBL2996	Q05655	Protein kinase C delta	81.90%	97.79%
CHEMBL321	P14780	Matrix metalloproteinase 9	81.47%	92.12%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.26%	85.30%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.26%	93.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.11%	96.77%

Plants that contains it

• Euryale ferox

Cross-Links

• PubChem: 163100589
• LOTUS: LTS0061351
• wikiData: Q105327868