Cinerin B

Details

• Internal ID: 383986bb-fa4b-4b91-a392-1e14f442a9a0
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: (1S,5S,6R,7R,8S)-8-hydroxy-5-methoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
• SMILES (Canonical): CC1C(C2C(C1(C=C(C2=O)CC=C)OC)O)C3=CC4=C(C(=C3)OC)OCO4
• SMILES (Isomeric): C[C@@H]1[C@H]([C@H]2[C@@H]([C@]1(C=C(C2=O)CC=C)OC)O)C3=CC4=C(C(=C3)OC)OCO4
• InChI: InChI=1S/C21H24O6/c1-5-6-12-9-21(25-4)11(2)16(17(18(12)22)20(21)23)13-7-14(24-3)19-15(8-13)26-10-27-19/h5,7-9,11,16-17,20,23H,1,6,10H2,2-4H3/t11-,16+,17-,20+,21-/m1/s1
• InChI Key: DMQHLPFSYZSVNQ-RFZQOIHJSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₆
• Molecular Weight: 372.40 g/mol
• Exact Mass: 372.15728848 g/mol
• Topological Polar Surface Area (TPSA): 74.20 Ų
• XlogP: 2.40

Synonyms

• RefChem:126222
• (1S,5S,6R,7R,8S)-8-hydroxy-5-methoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-3-prop-2-enylbicyclo(3.2.1)oct-3-en-2-one
• CHEMBL570981

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.21%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.96%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.27%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.85%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.37%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.41%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.22%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.80%	89.00%
CHEMBL4208	P20618	Proteasome component C5	86.63%	90.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.81%	82.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.35%	94.45%
CHEMBL4530	P00488	Coagulation factor XIII	84.86%	96.00%
CHEMBL2581	P07339	Cathepsin D	84.35%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.03%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.77%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.41%	100.00%

Plants that contains it

• Pleurothyrium cinereum

Cross-Links

• PubChem: 45487095
• LOTUS: LTS0100756
• wikiData: Q104985275