24-Methylenecycloartanone

Details

• Internal ID: 68a467d6-6c8a-4381-9abe-18a9be2a33a7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: (1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
• SMILES (Canonical): CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C
• SMILES (Isomeric): C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C
• InChI: InChI=1S/C31H50O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-25H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,28-,29+,30-,31+/m1/s1
• InChI Key: AEAWOMODYBIREN-IPTHFFCUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O
• Molecular Weight: 438.70 g/mol
• Exact Mass: 438.386166214 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 10.00

Synonyms

• 1449-08-7
• 24-Methylenecycloartan-3-one
• CHEMBL376835
• AKOS040761032

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.26%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.19%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.65%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.48%	96.09%
CHEMBL240	Q12809	HERG	90.74%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.15%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.90%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.37%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.37%	82.69%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.80%	93.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.34%	92.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.09%	90.71%
CHEMBL1937	Q92769	Histone deacetylase 2	84.50%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.48%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.67%	90.24%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.35%	94.78%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.90%	90.08%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.73%	98.33%

Plants that contains it

• Aconitum burnatii
• Alseodaphne paludosa
• Annona impressivenia
• Astragalus captiosus
• Bersama yangambiensis
• Caesalpinia pulcherrima
• Caloncoba echinata
• Castanopsis sclerophylla
• Conocephalum japonicum
• Cordylanthus kingii
• Croton cascarilloides
• Disynaphia halimifolia
• Dryopteris sacrosancta
• Eleusine indica
• Eragrostis viscosa
• Euphorbia humifusa
• Euphorbia retusa
• Forsteronia refracta
• Fridericia chica
• Grewia mollis
• Gymnocarpium robertianum
• Heimia salicifolia
• Heliotropium floridum
• Heterotheca grandiflora
• Hovenia acerba
• Juglans nigra
• Kaempferia marginata
• Kaunia saltensis
• Larix kaempferi
• Lemna trisulca
• Mangifera indica
• Melia azedarach
• Microlepia speluncae
• Narcissus cuneiflorus
• Nauclea officinalis
• Osteospermum vaillantii
• Rubus conduplicatus
• Ruta pinnata
• Sabal yapa
• Salvia dorrii
• Schistostephium heptalobum
• Scutellaria orientalis
• Sophora flavescens var. flavescens
• Stevia polycephala
• Teucrium cubense
• Thymus piperella
• Trichilia rubescens
• Uraria picta

Cross-Links

• PubChem: 14635659
• NPASS: NPC107704
• ChEMBL: CHEMBL376835
• LOTUS: LTS0031283
• wikiData: Q104909936