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8-[[(2R,4R)-8'-[(2S)-2,3-dihydroxy-3-methylbutyl]-7'-methoxy-5,5-dimethylspiro[1,3-dioxolane-2,2'-chromene]-4-yl]methyl]-7-methoxychromen-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 d75b2b19-687b-4443-8393-2c73bf74b7fd
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives
IUPAC Name 8-[[(2R,4R)-8'-[(2S)-2,3-dihydroxy-3-methylbutyl]-7'-methoxy-5,5-dimethylspiro[1,3-dioxolane-2,2'-chromene]-4-yl]methyl]-7-methoxychromen-2-one
SMILES (Canonical) CC1(C(OC2(O1)C=CC3=C(O2)C(=C(C=C3)OC)CC(C(C)(C)O)O)CC4=C(C=CC5=C4OC(=O)C=C5)OC)C
SMILES (Isomeric) CC1([C@H](O[C@]2(O1)C=CC3=C(O2)C(=C(C=C3)OC)C[C@@H](C(C)(C)O)O)CC4=C(C=CC5=C4OC(=O)C=C5)OC)C
InChI InChI=1S/C30H34O9/c1-28(2,33)23(31)15-19-21(34-5)11-8-18-13-14-30(38-27(18)19)37-24(29(3,4)39-30)16-20-22(35-6)10-7-17-9-12-25(32)36-26(17)20/h7-14,23-24,31,33H,15-16H2,1-6H3/t23-,24+,30+/m0/s1
InChI Key RRELIXCJBRJRMI-FVBCXUTKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H34O9
Molecular Weight 538.60 g/mol
Exact Mass 538.22028266 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.98
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-[[(2R,4R)-8'-[(2S)-2,3-dihydroxy-3-methylbutyl]-7'-methoxy-5,5-dimethylspiro[1,3-dioxolane-2,2'-chromene]-4-yl]methyl]-7-methoxychromen-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 + 0.9784 97.84%
Caco-2 - 0.7464 74.64%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6800 68.00%
OATP2B1 inhibitior - 0.8590 85.90%
OATP1B1 inhibitior + 0.8755 87.55%
OATP1B3 inhibitior + 0.8127 81.27%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9673 96.73%
P-glycoprotein inhibitior + 0.8582 85.82%
P-glycoprotein substrate + 0.6051 60.51%
CYP3A4 substrate + 0.6610 66.10%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8185 81.85%
CYP3A4 inhibition - 0.7763 77.63%
CYP2C9 inhibition - 0.8697 86.97%
CYP2C19 inhibition - 0.7920 79.20%
CYP2D6 inhibition - 0.8714 87.14%
CYP1A2 inhibition - 0.7339 73.39%
CYP2C8 inhibition + 0.7706 77.06%
CYP inhibitory promiscuity - 0.8176 81.76%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.4260 42.60%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9120 91.20%
Skin irritation - 0.7589 75.89%
Skin corrosion - 0.9283 92.83%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8992 89.92%
Micronuclear - 0.5000 50.00%
Hepatotoxicity + 0.5242 52.42%
skin sensitisation - 0.8024 80.24%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7478 74.78%
Acute Oral Toxicity (c) III 0.4578 45.78%
Estrogen receptor binding + 0.8300 83.00%
Androgen receptor binding + 0.7880 78.80%
Thyroid receptor binding + 0.7025 70.25%
Glucocorticoid receptor binding + 0.8166 81.66%
Aromatase binding + 0.6931 69.31%
PPAR gamma + 0.8013 80.13%
Honey bee toxicity - 0.7454 74.54%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9812 98.12%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.80% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 99.21% 83.82%
CHEMBL2581 P07339 Cathepsin D 94.95% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.83% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.81% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.46% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.20% 91.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.70% 97.14%
CHEMBL1951 P21397 Monoamine oxidase A 89.47% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.42% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.72% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.42% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.47% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.06% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.96% 92.62%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.79% 96.95%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.52% 92.88%
CHEMBL3401 O75469 Pregnane X receptor 83.54% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.03% 86.92%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.30% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.62% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.22% 91.07%

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.
Murraya paniculata

Cross-Links

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PubChem 162930244
LOTUS LTS0010205
wikiData Q105243974