Diosbulbin I

Details

• Internal ID: a8a3012b-8b70-4b53-b6d2-13daae138742
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: [(1R,2S,3S,5S,8S,10S,11R,13R)-8-(furan-3-yl)-10-methyl-6,15-dioxo-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): CC12CC(OC(=O)C1CC(C3C2CC4CC3C(=O)O4)OC(=O)C=CC5=CC=C(C=C5)OC)C6=COC=C6
• SMILES (Isomeric): C[C@@]12C[C@H](OC(=O)[C@H]1C[C@@H]([C@H]3[C@H]2C[C@@H]4C[C@H]3C(=O)O4)OC(=O)/C=C/C5=CC=C(C=C5)OC)C6=COC=C6
• InChI: InChI=1S/C29H30O8/c1-29-14-24(17-9-10-34-15-17)37-28(32)22(29)13-23(26-20-11-19(12-21(26)29)35-27(20)31)36-25(30)8-5-16-3-6-18(33-2)7-4-16/h3-10,15,19-24,26H,11-14H2,1-2H3/b8-5+/t19-,20+,21+,22+,23-,24-,26+,29-/m0/s1
• InChI Key: NFXKFVAWBBOWIJ-WBQZIMCXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₀O₈
• Molecular Weight: 506.50 g/mol
• Exact Mass: 506.19406791 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 4.30

Synonyms

• 1187951-05-8
• [(1R,2S,3S,5S,8S,10S,11R,13R)-8-(furan-3-yl)-10-methyl-6,15-dioxo-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
• AKOS040736198

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	99.08%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.96%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.93%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	97.72%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.93%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.15%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.88%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.63%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.30%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.55%	95.50%
CHEMBL4208	P20618	Proteasome component C5	87.55%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.25%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.01%	92.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.77%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.00%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.78%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	80.72%	91.19%

Plants that contains it

• Dioscorea bulbifera

Cross-Links

• PubChem: 44130233
• LOTUS: LTS0108646
• wikiData: Q105178735