1Beta,3Beta-Dihydroxyfriedelane

Details

• Internal ID: 4fc7fd18-e9ad-4d63-bda6-e5e667fd1b28
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,3S,4R,4aR,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene-1,3-diol
• SMILES (Canonical): CC1C(CC(C2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C)O)O
• SMILES (Isomeric): C[C@H]1[C@H](C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)O)O
• InChI: InChI=1S/C30H52O2/c1-19-20(31)17-21(32)24-27(19,5)10-9-22-28(24,6)14-16-30(8)23-18-25(2,3)11-12-26(23,4)13-15-29(22,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,24+,26+,27+,28+,29+,30-/m0/s1
• InChI Key: QBUHMHYOJMSWCT-GQDZGCLGSA-N
• Popularity: 1 reference 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: 9.10

Synonyms

• CHEMBL1641909

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
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.10%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	93.80%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.66%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.63%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.92%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.74%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.35%	96.09%
CHEMBL204	P00734	Thrombin	89.23%	96.01%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	88.87%	97.31%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.85%	92.94%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.02%	96.38%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.19%	91.03%
CHEMBL206	P03372	Estrogen receptor alpha	85.37%	97.64%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.91%	100.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	83.62%	91.38%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.92%	89.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.62%	95.89%
CHEMBL4302	P08183	P-glycoprotein 1	80.74%	92.98%
CHEMBL259	P32245	Melanocortin receptor 4	80.36%	95.38%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	80.00%	98.99%

Plants that contains it

• Garcia parviflora

Cross-Links

• PubChem: 50900237
• NPASS: NPC469987
• ChEMBL: CHEMBL1641909
• LOTUS: LTS0249951
• wikiData: Q105218009