(3R,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one

Details

• Internal ID: 27141596-0529-4236-9a0b-d5abc47bd367
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3R,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one
• SMILES (Canonical): CC1C(C(OC1=O)C)CC(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@H](OC1=O)C)C[C@H]([C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)O
• InChI: InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15-,16+,17+,19+,21-,22+,23+,24-,26-,27-,28-,29-/m1/s1
• InChI Key: NEFYSBQJYCICOG-PXPORAFISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₄O₈
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.30361836 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: 1.00

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.42%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.29%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.78%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.70%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	91.14%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.79%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.53%	100.00%
CHEMBL2581	P07339	Cathepsin D	90.30%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.78%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.17%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.62%	89.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	86.48%	94.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.83%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.75%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.03%	82.69%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.74%	96.77%
CHEMBL1871	P10275	Androgen Receptor	81.26%	96.43%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.49%	97.28%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.11%	94.00%

Plants that contains it

• Ajuga taiwanensis
• Cyathula capitata

Cross-Links

• PubChem: 12305324
• LOTUS: LTS0191471
• wikiData: Q105177905