Podolactone B

Details

• Internal ID: 61a44ee6-8db8-421b-8d39-96600612a785
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: (1S,2R,4S,5R,10S,11R,13S,14R,15R,18R)-5-[(2R)-1,2-dihydroxypropan-2-yl]-14-hydroxy-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
• SMILES (Canonical): CC12C3C(C4C5(O4)C(OC(=O)C=C5C3(C6C(C1O)O6)C)C(C)(CO)O)OC2=O
• SMILES (Isomeric): C[C@@]12[C@@H]3[C@@H]([C@@H]4[C@]5(O4)[C@H](OC(=O)C=C5[C@]3([C@@H]6[C@H]([C@@H]1O)O6)C)[C@@](C)(CO)O)OC2=O
• InChI: InChI=1S/C19H22O9/c1-16(24,5-20)14-19-6(4-7(21)25-14)17(2)10-8(13(19)28-19)27-15(23)18(10,3)11(22)9-12(17)26-9/h4,8-14,20,22,24H,5H2,1-3H3/t8-,9-,10+,11-,12-,13+,14+,16+,17+,18+,19-/m0/s1
• InChI Key: LCHSSOYHOCFOEO-AXEBLSJMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₉
• Molecular Weight: 394.40 g/mol
• Exact Mass: 394.12638228 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: -2.10

Synonyms

• 26804-82-0
• (1S,2R,4S,5R,10S,11R,13S,14R,15R,18R)-5-[(2R)-1,2-dihydroxypropan-2-yl]-14-hydroxy-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
• C09172
• CHEBI:8278
• DTXSID30331733
• Q27108029

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.92%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.08%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.98%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	89.07%	94.73%
CHEMBL2581	P07339	Cathepsin D	88.86%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.35%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.08%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.02%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.45%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	83.40%	94.75%

Plants that contains it

• Afrocarpus gracilior
• Podocarpus latifolius
• Podocarpus macrophyllus
• Podocarpus neriifolius

Cross-Links

• PubChem: 442078
• LOTUS: LTS0044319
• wikiData: Q27108029