4,4,6a,6b,9,9,12a,14b-Octamethyl-1,2,3,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydropicene-3,10-diol

Details

• Internal ID: 253a60a3-36d9-40c4-880d-c23560dd8286
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 4,4,6a,6b,9,9,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydropicene-3,10-diol
• InChI: InChI=1S/C30H52O2/c1-25(2)19-11-17-29(7)21(27(19,5)15-13-23(25)31)9-10-22-28(6)16-14-24(32)26(3,4)20(28)12-18-30(22,29)8/h19-24,31-32H,9-18H2,1-8H3
• InChI Key: QIRODTHVSNBDCB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O₂
• Molecular Weight: 444.70 g/mol
• Exact Mass: 444.396730897 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.60

Synonyms

• DTXSID70997892
• 4,4,6a,6b,9,9,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydropicene-3,10-diol

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	88.93%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.92%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	86.89%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.57%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.04%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.89%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.52%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.98%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.73%	92.94%
CHEMBL1937	Q92769	Histone deacetylase 2	80.59%	94.75%

Plants that contains it

• Abies veitchii

Cross-Links

• PubChem: 196472
• LOTUS: LTS0147694
• wikiData: Q82990212