Regelin D

Details

• Internal ID: 13c0c81d-66da-4159-990b-7fcccd7b492f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: methyl (2R,4S,4aR,6aR,6aS,6bR,12aR,14bR)-4-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylate
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1=O)C)CC=C4C3(CCC5(C4CC(CC5O)(C)C(=O)OC)C)C)C)C
• SMILES (Isomeric): C[C@]12CCC(=O)C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4C[C@@](C[C@@H]5O)(C)C(=O)OC)C)C)C)(C)C
• InChI: InChI=1S/C31H48O4/c1-26(2)21-11-14-31(7)22(29(21,5)13-12-23(26)32)10-9-19-20-17-27(3,25(34)35-8)18-24(33)28(20,4)15-16-30(19,31)6/h9,20-22,24,33H,10-18H2,1-8H3/t20-,21?,22-,24+,27-,28-,29+,30-,31-/m1/s1
• InChI Key: GSCDCVRGFONNJZ-RSWZQJPJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₈O₄
• Molecular Weight: 484.70 g/mol
• Exact Mass: 484.35526001 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 6.20

Synonyms

• 121880-07-7
• Methyl 3-oxo-22-hydroxyolean-12-ene-29-oate
• methyl (2R,4S,4aR,6aR,6aS,6bR,12aR,14bR)-4-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylate
• DTXSID90924004
• Methyl 22-hydroxy-3-oxoolean-12-en-29-oate
• Olean-12-en-29-oic acid, 22-hydroxy-3-oxo-, methyl ester, (20alpha,22alpha)-

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.36%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.06%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.76%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.01%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.72%	97.09%
CHEMBL259	P32245	Melanocortin receptor 4	86.50%	95.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.18%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.63%	93.03%
CHEMBL340	P08684	Cytochrome P450 3A4	85.63%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.19%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.91%	100.00%
CHEMBL2581	P07339	Cathepsin D	81.78%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.28%	91.07%
CHEMBL5028	O14672	ADAM10	81.23%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 129520
• LOTUS: LTS0052114
• wikiData: Q82898104