Regelindiol A

Details

• Internal ID: 858d0fef-f2df-4ec2-abc4-8a9007ad20d2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: methyl (1R,2R,4S,4aR,6aR,6aS,6bR,10S,12aR,14bR)-4,10-dihydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylate
• SMILES (Canonical): CC1C(CC(C2(C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C)O)C(=O)OC
• SMILES (Isomeric): C[C@H]1[C@@H](C[C@@H]([C@]2([C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C)O)C(=O)OC
• InChI: InChI=1S/C31H50O4/c1-18-19(26(34)35-8)17-24(33)29(5)15-16-30(6)20(25(18)29)9-10-22-28(4)13-12-23(32)27(2,3)21(28)11-14-31(22,30)7/h9,18-19,21-25,32-33H,10-17H2,1-8H3/t18-,19+,21?,22+,23-,24-,25+,28-,29-,30+,31+/m0/s1
• InChI Key: PQBJUPQYHXRZJY-XCAOBBIWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₄
• Molecular Weight: 486.70 g/mol
• Exact Mass: 486.37091007 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 6.50

Synonyms

• 121880-08-8
• Methyl 3,22-dihydroxyurs-12-ene-30-oate
• methyl (1R,2R,4S,4aR,6aR,6aS,6bR,10S,12aR,14bR)-4,10-dihydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylate
• DTXSID50924005
• Methyl 3,22-dihydroxyurs-12-en-30-oate
• Urs-12-en-30-oic acid, 3,22-dihydroxy-, methyl ester, (3beta,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	95.72%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.02%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.74%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.53%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.22%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	87.14%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.53%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.69%	94.45%
CHEMBL2581	P07339	Cathepsin D	82.16%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.26%	100.00%
CHEMBL5028	O14672	ADAM10	80.55%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.10%	94.33%

Plants that contains it

• Tripterygium wilfordii

Cross-Links

• PubChem: 129521
• LOTUS: LTS0075576
• wikiData: Q82898105