inflexarabdonin I

Details

• Internal ID: ad619a62-b22c-476e-b2d9-1d460858112f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1S,3S,4S,9R,10S,11S,13S)-3,11-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione
• SMILES (Canonical): CC1(C2C(CC34CC(CC(C3C2(CCC1=O)C)O)C(=C)C4=O)O)C
• SMILES (Isomeric): C[C@@]12CCC(=O)C([C@H]1[C@H](C[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O)O)(C)C
• InChI: InChI=1S/C20H28O4/c1-10-11-7-12(21)16-19(4)6-5-14(23)18(2,3)15(19)13(22)9-20(16,8-11)17(10)24/h11-13,15-16,21-22H,1,5-9H2,2-4H3/t11-,12+,13+,15-,16+,19-,20+/m1/s1
• InChI Key: ONIKMXSBGJJNBQ-ATEWWHSOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 1.50

Synonyms

• CHEMBL224372

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
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.88%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.35%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.64%	91.11%
CHEMBL259	P32245	Melanocortin receptor 4	88.62%	95.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.81%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.26%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.36%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.16%	100.00%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	83.45%	95.71%
CHEMBL1937	Q92769	Histone deacetylase 2	83.08%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.05%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.20%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.88%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.20%	93.04%
CHEMBL221	P23219	Cyclooxygenase-1	81.01%	90.17%

Plants that contains it

• Isodon excisus
• Isodon inflexus

Cross-Links

• PubChem: 44421635
• LOTUS: LTS0237972
• wikiData: Q104401653