10-Hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbaldehyde

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	e8eedf19-331b-4b9b-9772-c72937c60a47
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbaldehyde
SMILES (Canonical)	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C=O)C
SMILES (Isomeric)	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C=O)C
InChI	InChI=1S/C30H48O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,19,21-24,32H,9-18H2,1-7H3
InChI Key	STHRNDDZYFUIDO-UHFFFAOYSA-N
Popularity	4 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₄₈O₂
Molecular Weight	440.70 g/mol
Exact Mass	440.365430770 g/mol
Topological Polar Surface Area (TPSA)	37.30 Å²
XlogP	7.40

Synonyms

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3b-Hydroxy-12-oleanen-28-al

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.21%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.64%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.33%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.23%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.32%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	85.95%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.80%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.27%	96.77%
CHEMBL2581	P07339	Cathepsin D	84.46%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.38%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.20%	82.69%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.65%	93.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.