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

Details

• Internal ID: cb650b86-d1e8-4682-8ed4-5d42df593f02
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3S,4S,4aR,6aR,6aS,6bS,8aR,12aR,14S,14aR,14bS)-3,6a,14-trihydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-9,13-dioxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylic acid
• SMILES (Canonical): CC1(CC2C(CCC3(C2(C(=O)C(C4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)O)O)C)(C(=O)C1)C)C
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2[C@@H](C(=O)[C@]4([C@]3(CC[C@@]5([C@H]4CC(CC5=O)(C)C)C)C)O)O)C)(C)C(=O)O)O
• InChI: InChI=1S/C30H46O7/c1-24(2)14-17-25(3,19(32)15-24)12-13-28(6)27(5)11-8-16-26(4,10-9-18(31)29(16,7)23(35)36)21(27)20(33)22(34)30(17,28)37/h16-18,20-21,31,33,37H,8-15H2,1-7H3,(H,35,36)/t16-,17-,18+,20+,21-,25-,26+,27-,28+,29+,30-/m1/s1
• InChI Key: LIWJZQMYMABXCC-ADIZTKSUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₇
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.32435380 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 4.20

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	94.54%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.82%	90.17%
CHEMBL204	P00734	Thrombin	86.83%	96.01%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.24%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.17%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.43%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.20%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.81%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.39%	82.69%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.81%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.74%	93.00%
CHEMBL2581	P07339	Cathepsin D	80.70%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	80.22%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.11%	95.56%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 46850473
• LOTUS: LTS0225945
• wikiData: Q105152389