methyl (2R,3S,4aR,6aR,14aR,14bS)-3,10-dihydroxy-2,4a,6,6a,9,14a-hexamethyl-4,11-dioxo-1,3,5,13,14,14b-hexahydropicene-2-carboxylate

Details

• Internal ID: 43696503-5afb-4283-8928-7246fa984922
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids
• IUPAC Name: methyl (2R,3S,4aR,6aR,14aR,14bS)-3,10-dihydroxy-2,4a,6,6a,9,14a-hexamethyl-4,11-dioxo-1,3,5,13,14,14b-hexahydropicene-2-carboxylate
• SMILES (Canonical): CC1=C2C3=CC=C4C(=C(C(=O)C=C4C3(CCC2(C5CC(C(C(=O)C5(C1)C)O)(C)C(=O)OC)C)C)O)C
• SMILES (Isomeric): CC1=C2C3=CC=C4C(=C(C(=O)C=C4[C@]3(CC[C@@]2([C@@H]5C[C@@]([C@@H](C(=O)[C@@]5(C1)C)O)(C)C(=O)OC)C)C)O)C
• InChI: InChI=1S/C30H36O6/c1-15-13-29(5)21(14-30(6,26(35)36-7)25(34)24(29)33)28(4)11-10-27(3)18(22(15)28)9-8-17-16(2)23(32)20(31)12-19(17)27/h8-9,12,21,25,32,34H,10-11,13-14H2,1-7H3/t21-,25+,27-,28+,29+,30+/m0/s1
• InChI Key: JBKXDADFFNVBTG-BDJKJIEYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₆O₆
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.25118886 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 3.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.27%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	93.03%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.02%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.58%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.88%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.61%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.89%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.55%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	85.86%	91.49%
CHEMBL1937	Q92769	Histone deacetylase 2	85.79%	94.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.45%	94.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.88%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.76%	89.00%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	80.59%	95.52%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.23%	93.40%

Plants that contains it

• Cheiloclinium cognatum
• Peritassa campestris

Cross-Links

• PubChem: 163012528
• LOTUS: LTS0109439
• wikiData: Q105124414