(1R,4S,9R,10S,12S,13R,15S)-13,15-dihydroxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione

Details

• Internal ID: 81c69f2c-9d51-4fba-ac67-99b9beb1db39
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids
• IUPAC Name: (1R,4S,9R,10S,12S,13R,15S)-13,15-dihydroxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione
• SMILES (Canonical): CC1(C2CCC34C(C2(CCC1=O)C)CC(C(C3=O)O)C(=C)C4O)C
• SMILES (Isomeric): C[C@@]12CCC(=O)C([C@H]1CC[C@]34[C@H]2C[C@H]([C@H](C3=O)O)C(=C)[C@@H]4O)(C)C
• InChI: InChI=1S/C20H28O4/c1-10-11-9-13-19(4)7-6-14(21)18(2,3)12(19)5-8-20(13,16(10)23)17(24)15(11)22/h11-13,15-16,22-23H,1,5-9H2,2-4H3/t11-,12+,13-,15+,16-,19+,20+/m0/s1
• InChI Key: JSGKBZHXHVBDMU-MGPIMVJZSA-N
• Popularity: 0 references 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: 1.40

Synonyms

There are no found synonyms.

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
CHEMBL3137262	O60341	LSD1/CoREST complex	89.98%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	89.45%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.27%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	89.06%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.16%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.08%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.33%	98.95%
CHEMBL1871	P10275	Androgen Receptor	84.76%	96.43%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.09%	90.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.75%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.19%	92.94%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.65%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.50%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.77%	93.04%

Plants that contains it

• Euphorbia plumerioides

Cross-Links

• PubChem: 163032091
• LOTUS: LTS0205244
• wikiData: Q105134329