(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

Details

• Internal ID: 4baf115f-e1c8-4eba-bb20-cda09b2e942d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C(=O)O
• SMILES (Isomeric): C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O
• InChI: InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23?,24-,25+,26+,29+,30-,31-,32+/m1/s1
• InChI Key: PHFUCJXOLZAQNH-ISPSOPIZSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₀O₄
• Molecular Weight: 498.70 g/mol
• Exact Mass: 498.37091007 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 7.90

Synonyms

• 7372-30-7
• Acetylursolicacid
• SCHEMBL827970
• AS-77128
• (1S,2R,4AS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-acetoxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293236	P46063	ATP-dependent DNA helicase Q1	562.3 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.83%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.65%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	88.84%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.72%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.88%	82.69%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.82%	85.30%
CHEMBL2581	P07339	Cathepsin D	84.84%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.21%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.95%	97.09%
CHEMBL5028	O14672	ADAM10	81.45%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.16%	93.00%

Plants that contains it

• Cynomorium coccineum subsp. songaricum
• Desfontainia spinosa
• Diospyros lotus
• Ilex latifolia
• Jacaranda obtusifolia subsp. rhombifolia
• Leucoblepharis subsessilis
• Ligustrum obtusifolium
• Pieris japonica
• Rhododendron anthopogon
• Scaevola floribunda

Cross-Links

• PubChem: 15917992
• LOTUS: LTS0199953
• wikiData: Q104395258