Bovistol B

Details

• Internal ID: 12851aab-65a0-4daf-8361-e306092eb3dd
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• SMILES (Canonical): CC1=C2CC(CC2=C3C(=C1CCO)CCC4(O3)C(=O)C5=C(CC(C5)(C)CO)C(=C)C46CC6)(C)CO
• SMILES (Isomeric): CC1=C2C[C@@](CC2=C3C(=C1CCO)CC[C@]4(O3)C(=O)C5=C(C[C@@](C5)(C)CO)C(=C)C46CC6)(C)CO
• InChI: InChI=1S/C30H38O5/c1-17-19(6-10-31)20-5-7-30(35-25(20)23-13-27(3,15-32)11-21(17)23)26(34)24-14-28(4,16-33)12-22(24)18(2)29(30)8-9-29/h31-33H,2,5-16H2,1,3-4H3/t27-,28-,30+/m1/s1
• InChI Key: DIWWDOPEJUPABS-QVKOCQLISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₈O₅
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.27192431 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 3.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.88%	91.11%
CHEMBL240	Q12809	HERG	90.12%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.99%	95.56%
CHEMBL5555	O00767	Acyl-CoA desaturase	86.43%	97.50%
CHEMBL1871	P10275	Androgen Receptor	86.01%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.98%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.06%	89.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.84%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.42%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.92%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.88%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683530
• LOTUS: LTS0200829
• wikiData: Q104981755