1-(3-Hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

Details

• Internal ID: b853a5e4-4e77-4eed-b740-9924083536b7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC5(C4C(CC5)C(=C)CO)C)C)C)C
• SMILES (Isomeric): CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC5(C4C(CC5)C(=C)CO)C)C)C)C
• InChI: InChI=1S/C30H50O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h20-25,31-32H,1,8-18H2,2-7H3
• InChI Key: ZNUAKACHFYTNFX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₂
• Molecular Weight: 442.70 g/mol
• Exact Mass: 442.381080833 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.60

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	93.66%	96.01%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.88%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.11%	96.09%
CHEMBL233	P35372	Mu opioid receptor	90.98%	97.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.52%	94.45%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	90.22%	95.42%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.24%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.53%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.42%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.40%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.30%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.85%	92.94%
CHEMBL206	P03372	Estrogen receptor alpha	87.30%	97.64%
CHEMBL1937	Q92769	Histone deacetylase 2	86.23%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.62%	95.89%
CHEMBL237	P41145	Kappa opioid receptor	85.12%	98.10%
CHEMBL2996	Q05655	Protein kinase C delta	84.91%	97.79%
CHEMBL2581	P07339	Cathepsin D	84.50%	98.95%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	81.86%	85.49%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.69%	96.95%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.42%	91.03%

Plants that contains it

• Boswellia sacra
• Cassipourea madagascariensis
• Celastrus hypoleucus
• Ceriops decandra
• Cratoxylum arborescens
• Cyclolepis genistoides
• Daphne oleoides
• Elaeodendron croceum
• Euphorbia chamaesyce
• Euphorbia humifusa
• Flourensia heterolepis
• Lawsonia inermis
• Lydenburgia cassinoides
• Maerua oblongifolia
• Microtropis fokienensis
• Nuxia sphaerocephala
• Salacia chinensis
• Tolpis webbii

Cross-Links

• PubChem: 14108935
• LOTUS: LTS0191991
• wikiData: Q105380224