(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carbaldehyde

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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	2270b284-eb1b-475a-b627-7f582440d08f
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carbaldehyde
SMILES (Canonical)	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)C)C=O)C
SMILES (Isomeric)	C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C=O)C)C)(C)C
InChI	InChI=1S/C30H46O2/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/h8,19,21-23H,9-18H2,1-7H3/t21-,22-,23+,27-,28+,29+,30+/m0/s1
InChI Key	QGPIUZIWMRUUCS-CHMVMOPFSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₄₆O₂
Molecular Weight	438.70 g/mol
Exact Mass	438.349780706 g/mol
Topological Polar Surface Area (TPSA)	34.10 Å²
XlogP	7.10

Synonyms

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NSC818144

NSC-818144

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	94.38%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.67%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.11%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	88.73%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.25%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.02%	82.69%
CHEMBL2581	P07339	Cathepsin D	85.30%	98.95%
CHEMBL2916	O14746	Telomerase reverse transcriptase	83.22%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.00%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.33%	94.45%
CHEMBL259	P32245	Melanocortin receptor 4	82.19%	95.38%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.72%	93.00%
CHEMBL4302	P08183	P-glycoprotein 1	80.24%	92.98%

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.