Pestalotiopen B

Details

• Internal ID: f5d12bc7-4068-4b64-b27c-e1515a99cf68
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: (1aS,3R,4R,4aR,7S,8aS)-7-chloro-3-[[(1S)-6-hydroxy-1,4-dimethoxy-7-[(2S,4S,6S)-4-(2-methoxy-2-oxoethyl)-6-methyl-1,3-dioxan-2-yl]-3-oxo-1H-2-benzofuran-5-yl]methoxy]-3,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydronaphtho[4,4a-b]oxirene-4-carboxylic acid
• SMILES (Canonical): CC1CC(OC(O1)C2=C3C(OC(=O)C3=C(C(=C2O)COC4(CC5C6(O5)C(C(CCC6(C4C(=O)O)C)Cl)(C)C)C)OC)OC)CC(=O)OC
• SMILES (Isomeric): C[C@H]1C[C@H](O[C@H](O1)C2=C3[C@H](OC(=O)C3=C(C(=C2O)CO[C@@]4(C[C@H]5[C@]6(O5)[C@@]([C@H]4C(=O)O)(CC[C@@H](C6(C)C)Cl)C)C)OC)OC)CC(=O)OC
• InChI: InChI=1S/C34H45ClO13/c1-15-11-16(12-20(36)41-6)46-30(45-15)22-21-23(28(40)47-29(21)43-8)25(42-7)17(24(22)37)14-44-33(5)13-19-34(48-19)31(2,3)18(35)9-10-32(34,4)26(33)27(38)39/h15-16,18-19,26,29-30,37H,9-14H2,1-8H3,(H,38,39)/t15-,16-,18-,19-,26+,29-,30-,32+,33+,34+/m0/s1
• InChI Key: GRTLMVCOFHTXMV-SDYRXQIXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₅ClO₁₃
• Molecular Weight: 697.20 g/mol
• Exact Mass: 696.2548692 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: 3.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.22%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.96%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.66%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.12%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.53%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.33%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.91%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	88.42%	91.19%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.21%	96.61%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.77%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.16%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.56%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.90%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.67%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.51%	95.89%
CHEMBL4208	P20618	Proteasome component C5	82.31%	90.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.03%	93.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.31%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73212311
• LOTUS: LTS0133092
• wikiData: Q77560567