(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: 666e8cf5-ccf9-4bdb-9b13-d0a17c3f6e67
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(CO)CO)O)O)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(C[C@H]([C@H](C5(CO)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
• InChI: InChI=1S/C30H48O7/c1-17-8-11-29(24(35)36)13-12-26(3)18(22(29)28(17,5)37)6-7-20-25(2)14-19(33)23(34)30(15-31,16-32)21(25)9-10-27(20,26)4/h6,17,19-23,31-34,37H,7-16H2,1-5H3,(H,35,36)/t17-,19-,20-,21-,22-,23-,25-,26-,27-,28-,29+/m1/s1
• InChI Key: RIFJXBJHRYLRKR-NMDFPADGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₇
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.34000387 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 3.10

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.13%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.67%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.61%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.08%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.05%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.80%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.48%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	85.17%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.11%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.13%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.06%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.51%	93.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.94%	95.50%

Plants that contains it

• Actinidia chinensis

Cross-Links

• PubChem: 162959313
• LOTUS: LTS0157559
• wikiData: Q105236814