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9-[[(2S,4R)-4'-[(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 f94ff3fd-f785-45f2-b0bd-bf0133ec7663
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
IUPAC Name 9-[[(2S,4R)-4'-[(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=COC3=CC4=C2C=CC5(O4)OC(C(O5)(C)C)COC6=C7C(=CC8=C6OC=C8)C=CC(=O)O7)C
SMILES (Isomeric) CC1([C@H](O[C@@]2(O1)C=CC3=C(O2)C=C4C(=C3OCC5C(O5)(C)C)C=CO4)COC6=C7C(=CC8=C6OC=C8)C=CC(=O)O7)C
InChI InChI=1S/C32H28O10/c1-30(2)23(40-30)15-36-28-19-7-10-32(39-22(19)14-21-20(28)9-12-34-21)41-24(31(3,4)42-32)16-37-29-26-18(8-11-35-26)13-17-5-6-25(33)38-27(17)29/h5-14,23-24H,15-16H2,1-4H3/t23?,24-,32-/m1/s1
InChI Key NHKGZBLMEIWEAD-HMLQLCQMSA-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)-4'-[(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 - 0.7687 76.87%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7159 71.59%
OATP2B1 inhibitior - 0.8599 85.99%
OATP1B1 inhibitior + 0.8946 89.46%
OATP1B3 inhibitior + 0.9074 90.74%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9734 97.34%
P-glycoprotein inhibitior + 0.8752 87.52%
P-glycoprotein substrate + 0.5407 54.07%
CYP3A4 substrate + 0.6432 64.32%
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 + 0.7553 75.53%
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 - 0.8918 89.18%
Skin irritation - 0.7966 79.66%
Skin corrosion - 0.9409 94.09%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9576 95.76%
Micronuclear - 0.5500 55.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.6331 63.31%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.7685 76.85%
Acute Oral Toxicity (c) III 0.4887 48.87%
Estrogen receptor binding + 0.8502 85.02%
Androgen receptor binding + 0.8319 83.19%
Thyroid receptor binding + 0.7269 72.69%
Glucocorticoid receptor binding + 0.7788 77.88%
Aromatase binding + 0.6827 68.27%
PPAR gamma + 0.7422 74.22%
Honey bee toxicity - 0.7377 73.77%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5100 51.00%
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 97.61% 91.11%
CHEMBL240 Q12809 HERG 97.07% 89.76%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 95.70% 94.03%
CHEMBL1914 P06276 Butyrylcholinesterase 95.00% 95.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.57% 94.00%
CHEMBL2581 P07339 Cathepsin D 94.27% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 94.25% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.98% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.46% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.64% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.36% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.56% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.61% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 89.45% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.96% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 84.64% 94.73%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.57% 95.83%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.39% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.23% 92.62%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 82.77% 85.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.50% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.39% 99.15%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.96% 96.67%

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 101062477
LOTUS LTS0062536
wikiData Q105179443