Crinipellin A

Details

• Internal ID: 4e9ae706-e698-42c5-add1-e9850b6e8ccc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes
• IUPAC Name: (1R,3R,6S,8R,9S,11R,12R,13R)-11-hydroxy-9,12-dimethyl-4-methylidene-13-propan-2-yl-7-oxapentacyclo[7.6.0.01,12.03,8.06,8]pentadecane-5,10-dione
• SMILES (Canonical): CC(C)C1CCC23C1(C(C(=O)C2(C45C(C3)C(=C)C(=O)C4O5)C)O)C
• SMILES (Isomeric): CC(C)[C@H]1CC[C@@]23[C@@]1([C@H](C(=O)[C@@]2([C@]45[C@H](C3)C(=C)C(=O)[C@H]4O5)C)O)C
• InChI: InChI=1S/C20H26O4/c1-9(2)11-6-7-19-8-12-10(3)13(21)16-20(12,24-16)18(19,5)15(23)14(22)17(11,19)4/h9,11-12,14,16,22H,3,6-8H2,1-2,4-5H3/t11-,12-,14+,16-,17+,18+,19-,20+/m1/s1
• InChI Key: SMSLZJPICPCPGQ-MTJBCBHESA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₄
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.18310931 g/mol
• Topological Polar Surface Area (TPSA): 66.90 Ų
• XlogP: 2.70

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
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.27%	96.38%
CHEMBL2581	P07339	Cathepsin D	93.81%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	92.68%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.35%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.30%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.98%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.39%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.05%	97.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.03%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.19%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.28%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.88%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.33%	97.09%
CHEMBL1871	P10275	Androgen Receptor	83.52%	96.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.27%	99.23%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.69%	98.46%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.56%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.51%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.35%	93.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.52%	96.77%
CHEMBL1937	Q92769	Histone deacetylase 2	81.40%	94.75%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.30%	85.31%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.83%	92.78%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.42%	85.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102050672
• LOTUS: LTS0070069
• wikiData: Q105256150