(2R,3R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-2,3-diol

Details

• Internal ID: bbfb4f66-7ba0-49d3-a8cb-52678d520fc6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2R,3R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-2,3-diol
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1C)C)C
• SMILES (Isomeric): C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C
• InChI: InChI=1S/C30H50O2/c1-18-11-13-27(5)15-16-29(7)20(24(27)19(18)2)9-10-23-28(6)17-21(31)25(32)26(3,4)22(28)12-14-30(23,29)8/h9,18-19,21-25,31-32H,10-17H2,1-8H3/t18-,19+,21-,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1
• InChI Key: AZYALQHXSDRNMX-CMEQOOIISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₂
• Molecular Weight: 442.70 g/mol
• Exact Mass: 442.381080833 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.00

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	95.17%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.95%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.02%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.19%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.46%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.44%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.03%	100.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	85.45%	94.78%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.38%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.76%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.99%	85.30%
CHEMBL2581	P07339	Cathepsin D	82.69%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	82.68%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.42%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	80.65%	95.38%

Plants that contains it

• Marsypianthes chamaedrys

Cross-Links

• PubChem: 15380485
• LOTUS: LTS0165083
• wikiData: Q104922006