2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde

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	50a14e8b-63f8-47b6-a53a-0d5c114889bb
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetaldehyde
SMILES (Canonical)	CC1(CCCC2(C1CCC3(C2CCC(O3)(C)CC=O)C)C)C
SMILES (Isomeric)	C[C@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2(O1)C)(C)C)C)CC=O
InChI	InChI=1S/C20H34O2/c1-17(2)9-6-10-19(4)15(17)8-12-20(5)16(19)7-11-18(3,22-20)13-14-21/h14-16H,6-13H2,1-5H3/t15-,16+,18-,19-,20+/m0/s1
InChI Key	CWHLCNVHWBLZRV-HHUCQEJWSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₃₄O₂
Molecular Weight	306.50 g/mol
Exact Mass	306.255880323 g/mol
Topological Polar Surface Area (TPSA)	26.30 Å²
XlogP	4.70

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.70%	97.25%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	89.46%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.16%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.13%	91.11%
CHEMBL233	P35372	Mu opioid receptor	86.81%	97.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.13%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.60%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.66%	96.61%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.24%	99.18%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.71%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.50%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.14%	89.00%

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.