Rotundanonic acid

Details

• Internal ID: 76b714fc-184e-4c1d-9602-ccebcee3faa8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,12aR,14bS)-1-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)CO)C)C)C2C1(C)O)C)C(=O)O
• SMILES (Isomeric): C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)[C@@]5(C)CO)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
• InChI: InChI=1S/C30H46O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-21,23,31,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,23-,25+,26+,27-,28-,29-,30+/m1/s1
• InChI Key: DICFMPCEXYENLE-IZQMNYJJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₅
• Molecular Weight: 486.70 g/mol
• Exact Mass: 486.33452456 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 4.90

Synonyms

• 173357-19-2
• (1R,2R,4As,6aR,6aS,6bR,8aR,9R,12aR,14bS)-1-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
• AKOS040763054
• FS-8829

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
CHEMBL2581	P07339	Cathepsin D	93.21%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.36%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.32%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.31%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.07%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.54%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.01%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.93%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	84.28%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.14%	93.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.95%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.50%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.39%	90.71%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.60%	92.94%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.79%	96.77%

Plants that contains it

• Ilex rotunda

Cross-Links

• PubChem: 101102965
• LOTUS: LTS0092564
• wikiData: Q104981127