Inflexinol

Details

• Internal ID: 5ca1517d-08a4-4237-97d3-ee8828a42cc5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: [(1S,3S,4R,6S,8S,9R,10S,11S,13S)-6-acetyloxy-3,8-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
• SMILES (Canonical): CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(C3)O)(C)C)OC(=O)C)O)C)C(=O)C2=C
• SMILES (Isomeric): CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4[C@H](C3)O)(C)C)OC(=O)C)O)C)C(=O)C2=C
• InChI: InChI=1S/C24H34O7/c1-11-14-7-16(30-12(2)25)20-23(6)17(28)8-18(31-13(3)26)22(4,5)19(23)15(27)10-24(20,9-14)21(11)29/h14-20,27-28H,1,7-10H2,2-6H3/t14-,15+,16+,17+,18+,19-,20+,23-,24+/m1/s1
• InChI Key: ZMYDEPIDSFWDLQ-AZPRSEESSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₇
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.23045342 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 2.00

Synonyms

• CHEMBL225258

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.01%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.96%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.43%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.08%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	89.25%	91.19%
CHEMBL2581	P07339	Cathepsin D	87.91%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.32%	97.09%
CHEMBL259	P32245	Melanocortin receptor 4	85.00%	95.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.79%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.04%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.98%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.83%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.66%	99.23%

Plants that contains it

• Isodon excisus
• Isodon inflexus

Cross-Links

• PubChem: 44421641
• LOTUS: LTS0184020
• wikiData: Q104401649