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9-[[(2S,4R)-9'-[(3,3-dimethyloxiran-2-yl)methoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-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 2865b753-b496-424c-854d-9c5a2737f02b
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
IUPAC Name 9-[[(2S,4R)-9'-[(3,3-dimethyloxiran-2-yl)methoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one
SMILES (Canonical) CC1(C(O1)COC2=C3C(=CC4=C2OC5(C=C4)OC(C(O5)(C)C)COC6=C7C(=CC8=C6OC=C8)C=CC(=O)O7)C=CO3)C
SMILES (Isomeric) CC1([C@H](O[C@]2(O1)C=CC3=C(O2)C(=C4C(=C3)C=CO4)OCC5C(O5)(C)C)COC6=C7C(=CC8=C6OC=C8)C=CC(=O)O7)C
InChI InChI=1S/C32H28O10/c1-30(2)21(39-30)15-37-29-25-20(9-12-35-25)14-18-7-10-32(41-27(18)29)40-22(31(3,4)42-32)16-36-28-24-19(8-11-34-24)13-17-5-6-23(33)38-26(17)28/h5-14,21-22H,15-16H2,1-4H3/t21?,22-,32-/m1/s1
InChI Key DGFLEVFPESLTBR-SGEDKOCUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H28O10
Molecular Weight 572.60 g/mol
Exact Mass 572.16824709 g/mol
Topological Polar Surface Area (TPSA) 111.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 6.17
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-[[(2S,4R)-9'-[(3,3-dimethyloxiran-2-yl)methoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9860 98.60%
Caco-2 - 0.7611 76.11%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7159 71.59%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8991 89.91%
OATP1B3 inhibitior + 0.9074 90.74%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9444 94.44%
P-glycoprotein inhibitior + 0.8576 85.76%
P-glycoprotein substrate - 0.5427 54.27%
CYP3A4 substrate + 0.6146 61.46%
CYP2C9 substrate - 0.6485 64.85%
CYP2D6 substrate - 0.8374 83.74%
CYP3A4 inhibition - 0.6843 68.43%
CYP2C9 inhibition - 0.7327 73.27%
CYP2C19 inhibition + 0.6176 61.76%
CYP2D6 inhibition - 0.8480 84.80%
CYP1A2 inhibition - 0.5574 55.74%
CYP2C8 inhibition + 0.7256 72.56%
CYP inhibitory promiscuity + 0.6536 65.36%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4892 48.92%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.8961 89.61%
Skin irritation - 0.7966 79.66%
Skin corrosion - 0.9409 94.09%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8633 86.33%
Micronuclear - 0.5500 55.00%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation - 0.6331 63.31%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.5807 58.07%
Acute Oral Toxicity (c) III 0.4887 48.87%
Estrogen receptor binding + 0.8352 83.52%
Androgen receptor binding + 0.8348 83.48%
Thyroid receptor binding + 0.6866 68.66%
Glucocorticoid receptor binding + 0.8266 82.66%
Aromatase binding + 0.7030 70.30%
PPAR gamma + 0.7938 79.38%
Honey bee toxicity - 0.8032 80.32%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9911 99.11%

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 97.33% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.97% 94.00%
CHEMBL240 Q12809 HERG 94.67% 89.76%
CHEMBL1914 P06276 Butyrylcholinesterase 94.05% 95.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.96% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.69% 99.23%
CHEMBL2581 P07339 Cathepsin D 90.54% 98.95%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 88.72% 94.03%
CHEMBL4040 P28482 MAP kinase ERK2 88.16% 83.82%
CHEMBL1951 P21397 Monoamine oxidase A 88.06% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.00% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 87.39% 94.75%
CHEMBL4208 P20618 Proteasome component C5 86.34% 90.00%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 85.96% 85.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.73% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 85.17% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.10% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.68% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.39% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.09% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.44% 96.95%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.69% 89.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.27% 86.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.13% 95.83%

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.
Ferula moschata

Cross-Links

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PubChem 10578982
LOTUS LTS0090248
wikiData Q104978641