(1R,2S,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-1,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-2,10-diol

Details

• Internal ID: de949ff8-cd86-4e9e-8ebd-33815e4481fe
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,2S,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-1,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-2,10-diol
• SMILES (Canonical): CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1(C)O)C)C)C)(C)C)O)C
• SMILES (Isomeric): C[C@@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC[C@]1(C)O)C)C)C)(C)C)O)C
• InChI: InChI=1S/C30H52O2/c1-19-24-20-9-10-22-27(5)13-12-23(31)25(2,3)21(27)11-14-29(22,7)28(20,6)17-15-26(24,4)16-18-30(19,8)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,24-,26+,27+,28-,29-,30+/m1/s1
• InChI Key: FDNWHCZIHBJRLP-FBZFVDPJSA-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: 8.30

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
CHEMBL204	P00734	Thrombin	96.33%	96.01%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.30%	92.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.96%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.83%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.61%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.09%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.77%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.73%	97.09%
CHEMBL206	P03372	Estrogen receptor alpha	85.97%	97.64%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	85.18%	98.99%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.95%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.96%	95.89%
CHEMBL233	P35372	Mu opioid receptor	83.55%	97.93%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.28%	91.03%
CHEMBL1937	Q92769	Histone deacetylase 2	81.76%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	81.68%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.06%	94.45%
CHEMBL237	P41145	Kappa opioid receptor	80.89%	98.10%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.75%	89.05%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	80.20%	91.83%

Plants that contains it

• Boswellia sacra

Cross-Links

• PubChem: 53343161
• LOTUS: LTS0186586
• wikiData: Q104993669