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(2S,4'aS,9'aS)-3',4'a,5',6,7',8-hexamethoxy-4',6',7-tri(propan-2-yl)spiro[3,4-dihydrochromene-2,1'-9,9a-dihydroxanthene]-2'-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID c8b364a0-386e-46f1-8b1b-dbf64049d3cc
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name (2S,4'aS,9'aS)-3',4'a,5',6,7',8-hexamethoxy-4',6',7-tri(propan-2-yl)spiro[3,4-dihydrochromene-2,1'-9,9a-dihydroxanthene]-2'-one
SMILES (Canonical) CC(C)C1=C(C=C2CCC3(C4CC5=CC(=C(C(=C5OC4(C(=C(C3=O)OC)C(C)C)OC)OC)C(C)C)OC)OC2=C1OC)OC
SMILES (Isomeric) CC(C)C1=C(C=C2CC[C@@]3([C@@H]4CC5=CC(=C(C(=C5O[C@@]4(C(=C(C3=O)OC)C(C)C)OC)OC)C(C)C)OC)OC2=C1OC)OC
InChI InChI=1S/C36H48O9/c1-18(2)26-23(38-7)15-21-13-14-35(44-29(21)31(26)40-9)25-17-22-16-24(39-8)27(19(3)4)32(41-10)30(22)45-36(25,43-12)28(20(5)6)33(42-11)34(35)37/h15-16,18-20,25H,13-14,17H2,1-12H3/t25-,35-,36-/m0/s1
InChI Key JTSFHYGCFPAFLN-QCDRQXDQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H48O9
Molecular Weight 624.80 g/mol
Exact Mass 624.32983310 g/mol
Topological Polar Surface Area (TPSA) 90.90 Ų
XlogP 6.80
Atomic LogP (AlogP) 6.76
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,4'aS,9'aS)-3',4'a,5',6,7',8-hexamethoxy-4',6',7-tri(propan-2-yl)spiro[3,4-dihydrochromene-2,1'-9,9a-dihydroxanthene]-2'-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9796 97.96%
Caco-2 - 0.6274 62.74%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8168 81.68%
OATP2B1 inhibitior - 0.8585 85.85%
OATP1B1 inhibitior + 0.8803 88.03%
OATP1B3 inhibitior + 0.9499 94.99%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9223 92.23%
P-glycoprotein inhibitior + 0.8590 85.90%
P-glycoprotein substrate - 0.6018 60.18%
CYP3A4 substrate + 0.6609 66.09%
CYP2C9 substrate - 0.8099 80.99%
CYP2D6 substrate - 0.8043 80.43%
CYP3A4 inhibition - 0.5730 57.30%
CYP2C9 inhibition - 0.8713 87.13%
CYP2C19 inhibition + 0.6531 65.31%
CYP2D6 inhibition - 0.8578 85.78%
CYP1A2 inhibition + 0.5466 54.66%
CYP2C8 inhibition + 0.4696 46.96%
CYP inhibitory promiscuity - 0.6152 61.52%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5562 55.62%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.8936 89.36%
Skin irritation - 0.7826 78.26%
Skin corrosion - 0.9654 96.54%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6836 68.36%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.5041 50.41%
skin sensitisation - 0.7627 76.27%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity + 0.6463 64.63%
Acute Oral Toxicity (c) III 0.4760 47.60%
Estrogen receptor binding + 0.8451 84.51%
Androgen receptor binding + 0.7453 74.53%
Thyroid receptor binding + 0.6349 63.49%
Glucocorticoid receptor binding + 0.8090 80.90%
Aromatase binding + 0.5815 58.15%
PPAR gamma + 0.7550 75.50%
Honey bee toxicity - 0.7562 75.62%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.7100 71.00%
Fish aquatic toxicity + 0.9891 98.91%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 96.49% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.28% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.48% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.41% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.90% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.76% 97.14%
CHEMBL261 P00915 Carbonic anhydrase I 89.02% 96.76%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.67% 93.99%
CHEMBL2535 P11166 Glucose transporter 88.19% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.98% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.16% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.84% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.43% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.66% 97.09%
CHEMBL4302 P08183 P-glycoprotein 1 84.08% 92.98%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.77% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.27% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.92% 93.04%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.80% 90.71%
CHEMBL1937 Q92769 Histone deacetylase 2 81.61% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.83% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.70% 93.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.65% 92.62%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Uvaria scheffleri

Cross-Links

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PubChem 163044836
LOTUS LTS0265259
wikiData Q105134966