(1R,2R,3S,4R,7S,9S,12S,14S,17R,18R,19R,21R,22R)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol

Details

• Internal ID: a41613bd-0cf0-4e59-91e1-0c3517908dec
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: (1R,2R,3S,4R,7S,9S,12S,14S,17R,18R,19R,21R,22R)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol
• SMILES (Canonical): CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)O)C)O2)C(C)(C)O
• SMILES (Isomeric): C[C@@H]1C[C@@H]2[C@@H](O[C@@]3([C@H]1[C@]4(CC[C@@]56C[C@]57CC[C@@H](C([C@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)O
• InChI: InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17-,18-,19+,20+,21-,22-,23-,26-,27-,28+,29+,30-/m1/s1
• InChI Key: CNBHUROFMYCHGI-VPDIOQQRSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₅
• Molecular Weight: 488.70 g/mol
• Exact Mass: 488.35017463 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: 5.20

Synonyms

• 3779-59-7

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.60%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	95.45%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.71%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.97%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.86%	97.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.20%	89.34%
CHEMBL2996	Q05655	Protein kinase C delta	89.11%	97.79%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.07%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.33%	92.94%
CHEMBL206	P03372	Estrogen receptor alpha	86.78%	97.64%
CHEMBL3837	P07711	Cathepsin L	86.20%	96.61%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.17%	97.14%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	86.03%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.67%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.11%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.03%	82.69%
CHEMBL1977	P11473	Vitamin D receptor	82.42%	99.43%
CHEMBL259	P32245	Melanocortin receptor 4	81.36%	95.38%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.08%	95.50%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	81.01%	98.99%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.95%	92.88%
CHEMBL3920	Q04759	Protein kinase C theta	80.95%	97.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.95%	95.56%
CHEMBL1902	P62942	FK506-binding protein 1A	80.71%	97.05%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.66%	95.58%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	80.30%	95.27%

Plants that contains it

• Actaea cimicifuga
• Actaea dahurica
• Actaea japonica

Cross-Links

• PubChem: 134688430
• LOTUS: LTS0069822
• wikiData: Q104399177