(1R,2R,3S,4R,6aS,6bR,12aR,14S)-1,2,3,4,6a,6b,9,9,12a-nonamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydro-2H-picene-1,10,14-triol

Details

• Internal ID: 6787b96c-418d-4964-ae06-8471b464cd27
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: (1R,2R,3S,4R,6aS,6bR,12aR,14S)-1,2,3,4,6a,6b,9,9,12a-nonamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydro-2H-picene-1,10,14-triol
• SMILES (Canonical): CC1C(C2CCC3(C(=C2C(C1C)(C)O)C(CC4C3(CCC5C4(CCC(C5(C)C)O)C)C)O)C)C
• SMILES (Isomeric): C[C@H]1[C@H](C2CC[C@@]3(C(=C2[C@]([C@@H]1C)(C)O)[C@H](CC4[C@]3(CCC5[C@@]4(CCC(C5(C)C)O)C)C)O)C)C
• InChI: InChI=1S/C31H52O3/c1-17-18(2)20-10-14-30(8)26(25(20)31(9,34)19(17)3)21(32)16-23-28(6)13-12-24(33)27(4,5)22(28)11-15-29(23,30)7/h17-24,32-34H,10-16H2,1-9H3/t17-,18+,19+,20?,21-,22?,23?,24?,28-,29+,30+,31+/m0/s1
• InChI Key: KXFYBGZZEMVXCE-HYASIDGLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₂O₃
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.39164552 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 6.20

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	93.56%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.65%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.89%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.74%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.87%	100.00%
CHEMBL206	P03372	Estrogen receptor alpha	89.71%	97.64%
CHEMBL2996	Q05655	Protein kinase C delta	88.49%	97.79%
CHEMBL221	P23219	Cyclooxygenase-1	87.23%	90.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.83%	92.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.39%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.89%	85.30%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.51%	95.89%
CHEMBL301	P24941	Cyclin-dependent kinase 2	81.27%	91.23%

Plants that contains it

• Ilex kaushue

Cross-Links

• PubChem: 5318854
• LOTUS: LTS0079658
• wikiData: Q105147311