karavilagenin E

Details

• Internal ID: 57f74a0c-0f5e-4885-a697-28d79ca4ec43
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
• IUPAC Name: (1R,4S,5S,8R,9R,12S,13S,16S)-8-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol
• SMILES (Canonical): CC(CC(C=C(C)C)O)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)O)OC4)C)C
• SMILES (Isomeric): C[C@H](CC(C=C(C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@]5([C@H]3CC[C@@H](C5(C)C)O)OC4)C)C
• InChI: InChI=1S/C30H48O3/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)23-11-13-30-24(8-9-25(32)26(30,4)5)29(23,18-33-30)15-14-27(22,28)6/h11,13,16,20-25,31-32H,8-10,12,14-15,17-18H2,1-7H3/t20-,21?,22-,23+,24+,25+,27-,28+,29+,30-/m1/s1
• InChI Key: BZKMSMPQWDQSDS-LKOBDAQCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₃
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.36034539 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 6.70

Synonyms

• RSQ68AYN9R
• 877603-72-0
• 5,9-(Epoxymethano)-2H-cyclopenta(a)phenanthrene-17-propanol, 1,3,4,8,10,11,12,13,14,15,16,17-dodecahydro-3-hydroxy-gamma,4,4,13,14-pentamethyl-alpha-(2-methyl-1-propenyl)-, (gammaR,3S,5R,8S,9S,10S,13R,14S,17R)-
• 5,9-(Epoxymethano)-2H-cyclopenta[a]phenanthrene-17-propanol, 1,3,4,8,10,11,12,13,14,15,16,17-dodecahydro-3-hydroxy-gamma,4,4,13,14-pentamethyl-alpha-(2-methyl-1-propenyl)-, (gammaR,3S,5R,8S,9S,10S,13R,14S,17R)-
• UNII-RSQ68AYN9R
• DTXSID80735207
• Q6368847
• (.GAMMA.R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3,4,8,10,11,12,13,14,15,16,17-DODECAHYDRO-3-HYDROXY-.GAMMA.,4,4,13,14-PENTAMETHYL-.ALPHA.-(2-METHYL-1-PROPENYL)-5,9-(EPOXYMETHANO)-2H-CYCLOPENTA(A)PHENANTHRENE-17-PROPANOL
• (gammaR,3S,5R,8S,9S,10S,13R,14S,17R)-1,3,4,8,10,11,12,13,14,15,16,17-Dodecahydro-3-hydroxy-gamma,4,4,13,14-pentamethyl-alpha-(2-methyl-1-propenyl)-5,9-(epoxymethano)-2H-cyclopenta(a)phenanthrene-17-propanol

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	98.85%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.60%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.90%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.88%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.59%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.64%	95.89%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.30%	95.58%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.06%	100.00%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	87.32%	95.34%
CHEMBL221	P23219	Cyclooxygenase-1	87.18%	90.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.47%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.03%	89.05%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	85.62%	85.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.09%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.89%	97.09%
CHEMBL268	P43235	Cathepsin K	84.76%	96.85%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	84.45%	87.16%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	84.43%	98.46%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.87%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.82%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.19%	89.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.54%	97.50%
CHEMBL5646	Q6L5J4	FML2_HUMAN	80.30%	100.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.26%	94.78%
CHEMBL1951	P21397	Monoamine oxidase A	80.19%	91.49%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 66559251
• LOTUS: LTS0182529
• wikiData: Q6368847