(1S,4aS,6aS,6aS,8aR,11S,12aR,14aS,14bR)-2,2,4a,6a,6a,9,9,14a-octamethyl-1,5,6,8,8a,10,11,12,12a,13,14,14b-dodecahydropicene-1,11-diol

Details

• Internal ID: bbac2d56-098e-440a-9985-343ce112be8f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1S,4aS,6aS,6aS,8aR,11S,12aR,14aS,14bR)-2,2,4a,6a,6a,9,9,14a-octamethyl-1,5,6,8,8a,10,11,12,12a,13,14,14b-dodecahydropicene-1,11-diol
• SMILES (Canonical): CC1(CC(CC2C1CC=C3C2(CCC4(C3(CCC5(C4C(C(C=C5)(C)C)O)C)C)C)C)O)C
• SMILES (Isomeric): C[C@@]12CC[C@@]3(C4=CC[C@@H]5[C@H]([C@@]4(CC[C@]3([C@@H]1[C@@H](C(C=C2)(C)C)O)C)C)C[C@@H](CC5(C)C)O)C
• InChI: InChI=1S/C30H48O2/c1-25(2)11-12-27(5)13-15-29(7)22-10-9-20-21(17-19(31)18-26(20,3)4)28(22,6)14-16-30(29,8)23(27)24(25)32/h10-12,19-21,23-24,31-32H,9,13-18H2,1-8H3/t19-,20+,21+,23+,24-,27+,28-,29+,30-/m0/s1
• InChI Key: HIOAMWZPAPPRHA-WASQYESFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₂
• Molecular Weight: 440.70 g/mol
• Exact Mass: 440.365430770 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 7.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.61%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.80%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.29%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.55%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.52%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	86.68%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.20%	89.00%

Plants that contains it

• Euonymus hamiltonianus

Cross-Links

• PubChem: 162949823
• LOTUS: LTS0240216
• wikiData: Q105028935