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5,7-Dihydroxy-15,15-dimethyl-4-(2-methylbut-3-en-2-yl)-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3(8),4,6,10-tetraene-9,18-dione

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 f61f59d4-e7f6-412b-8098-9204279f78d5
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name 5,7-dihydroxy-15,15-dimethyl-4-(2-methylbut-3-en-2-yl)-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3(8),4,6,10-tetraene-9,18-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H32O6/c1-8-25(4,5)21-19(30)12-18(29)20-22(31)16-11-15-17-13-28(16,33-23(20)21)24(32)27(15,10-9-14(2)3)34-26(17,6)7/h8-9,11-12,15,17,29-30H,1,10,13H2,2-7H3
InChI Key WNZOVBCBFYFAQY-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H32O6
Molecular Weight 464.50 g/mol
Exact Mass 464.21988874 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 5.70
Atomic LogP (AlogP) 4.92
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5,7-Dihydroxy-15,15-dimethyl-4-(2-methylbut-3-en-2-yl)-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3(8),4,6,10-tetraene-9,18-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9839 98.39%
Caco-2 - 0.6134 61.34%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7141 71.41%
OATP2B1 inhibitior - 0.8563 85.63%
OATP1B1 inhibitior + 0.8291 82.91%
OATP1B3 inhibitior + 0.9387 93.87%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8716 87.16%
P-glycoprotein inhibitior + 0.6388 63.88%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6858 68.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8169 81.69%
CYP3A4 inhibition - 0.7247 72.47%
CYP2C9 inhibition + 0.5335 53.35%
CYP2C19 inhibition - 0.5986 59.86%
CYP2D6 inhibition - 0.8740 87.40%
CYP1A2 inhibition - 0.5622 56.22%
CYP2C8 inhibition + 0.5947 59.47%
CYP inhibitory promiscuity + 0.5217 52.17%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5587 55.87%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.8364 83.64%
Skin irritation - 0.6591 65.91%
Skin corrosion - 0.8949 89.49%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5464 54.64%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.5890 58.90%
skin sensitisation - 0.6930 69.30%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.5619 56.19%
Acute Oral Toxicity (c) III 0.4258 42.58%
Estrogen receptor binding + 0.7121 71.21%
Androgen receptor binding + 0.7068 70.68%
Thyroid receptor binding + 0.7024 70.24%
Glucocorticoid receptor binding + 0.7769 77.69%
Aromatase binding + 0.7430 74.30%
PPAR gamma + 0.7993 79.93%
Honey bee toxicity - 0.6463 64.63%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5353 53.53%
Fish aquatic toxicity + 0.9932 99.32%

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 98.50% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.79% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 96.31% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.29% 85.14%
CHEMBL2581 P07339 Cathepsin D 93.86% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.80% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.38% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.61% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.36% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 90.61% 94.75%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.45% 93.40%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.26% 91.24%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 87.21% 80.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.15% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.00% 92.94%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.57% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.34% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.75% 86.33%
CHEMBL3038469 P24941 CDK2/Cyclin A 84.17% 91.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.09% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.80% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.51% 91.03%
CHEMBL340 P08684 Cytochrome P450 3A4 82.34% 91.19%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.97% 95.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 145988335
LOTUS LTS0129924
wikiData Q105309386