2-[4-Hydroxy-2-(3-hydroxypropyl)-3-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene]propanal

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Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

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Details

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Internal ID	7f47e15e-b6e4-4d18-baab-d7c896b101d6
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name	2-[4-hydroxy-2-(3-hydroxypropyl)-3-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene]propanal
SMILES (Canonical)	CC(=CCCC(=CCC(C(=CCCC1(C(C(=C(C)C=O)CCC1(C)O)CCCO)C)C)O)C)C
SMILES (Isomeric)	CC(=CCCC(=CCC(C(=CCCC1(C(C(=C(C)C=O)CCC1(C)O)CCCO)C)C)O)C)C
InChI	InChI=1S/C30H50O4/c1-22(2)11-8-12-23(3)15-16-28(33)24(4)13-9-18-29(6)27(14-10-20-31)26(25(5)21-32)17-19-30(29,7)34/h11,13,15,21,27-28,31,33-34H,8-10,12,14,16-20H2,1-7H3
InChI Key	KVTCHSWVSFQOTP-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₅₀O₄
Molecular Weight	474.70 g/mol
Exact Mass	474.37091007 g/mol
Topological Polar Surface Area (TPSA)	77.80 Å²
XlogP	5.80

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	97.10%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.05%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.20%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.37%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.59%	91.24%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.13%	98.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.91%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.66%	92.86%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.12%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.44%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.28%	93.10%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.83%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.63%	96.90%
CHEMBL5555	O00767	Acyl-CoA desaturase	82.72%	97.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.27%	97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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