Anhydrotuberosin

Details

• Internal ID: 3f6b9aab-4905-48ff-8d81-4595e8418327
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: 7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,9,14(19),15,17-octaen-17-ol
• SMILES (Canonical): CC1(C=CC2=CC3=C(C=C2O1)OC4=C3COC5=C4C=CC(=C5)O)C
• SMILES (Isomeric): CC1(C=CC2=CC3=C(C=C2O1)OC4=C3COC5=C4C=CC(=C5)O)C
• InChI: InChI=1S/C20H16O4/c1-20(2)6-5-11-7-14-15-10-22-17-8-12(21)3-4-13(17)19(15)23-18(14)9-16(11)24-20/h3-9,21H,10H2,1-2H3
• InChI Key: JKBQWLWECJXFBS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₄
• Molecular Weight: 320.30 g/mol
• Exact Mass: 320.10485899 g/mol
• Topological Polar Surface Area (TPSA): 51.80 Ų
• XlogP: 4.10

Synonyms

• 41347-49-3
• 7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,9,14(19),15,17-octaen-17-ol
• 3-Hydroxy-6'',6''-dimethylpyrano[2'',3'':9,8]pterocarpene
• 6H,10H-Furo[3,2-c:4,5-g']bis[1]benzopyran-3-ol, 10,10-dimethyl-; 10,10-Dimethyl-6H,10H-pyrano[3',2':5,6]benzofuro[3,2-c][1]benzopyran-3-ol; 6a,11a-Dehydrotuberosin
• starbld0000837
• LMPK12070147
• AKOS032961789
• FS-9875

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	99.17%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.59%	91.49%
CHEMBL242	Q92731	Estrogen receptor beta	97.65%	98.35%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.19%	89.00%
CHEMBL2581	P07339	Cathepsin D	93.18%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.89%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.32%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.82%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.03%	92.94%
CHEMBL4208	P20618	Proteasome component C5	85.53%	90.00%
CHEMBL2535	P11166	Glucose transporter	84.57%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.73%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.66%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.36%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.29%	86.33%

Plants that contains it

• Pueraria tuberosa

Cross-Links

• PubChem: 21676230
• LOTUS: LTS0259235
• wikiData: Q104398004