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Dorsilurin K

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 a1cba6db-3039-4e90-a31a-562008e746fb
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavones > 8-prenylated flavones
IUPAC Name 5-hydroxy-4-[3-hydroxy-4-(3-methylbut-2-enyl)phenyl]-10,10,16,16-tetramethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,4,7,13-tetraen-6-one
SMILES (Canonical) CC(=CCC1=C(C=C(C=C1)C2=C(C(=O)C3=C4C(=C5C(=C3O2)CCC(O5)(C)C)CCC(O4)(C)C)O)O)C
SMILES (Isomeric) CC(=CCC1=C(C=C(C=C1)C2=C(C(=O)C3=C4C(=C5C(=C3O2)CCC(O5)(C)C)CCC(O4)(C)C)O)O)C
InChI InChI=1S/C30H34O6/c1-16(2)7-8-17-9-10-18(15-21(17)31)25-24(33)23(32)22-27(34-25)19-11-13-29(3,4)35-26(19)20-12-14-30(5,6)36-28(20)22/h7,9-10,15,31,33H,8,11-14H2,1-6H3
InChI Key JHDGWJWVSUFMAQ-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H34O6
Molecular Weight 490.60 g/mol
Exact Mass 490.23553880 g/mol
Topological Polar Surface Area (TPSA) 85.20 Ų
XlogP 6.60
Atomic LogP (AlogP) 6.59
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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CHEBI:65808
5,6-7,8-bis(2,2-dimethyldihydropyrano)-3'-hydroxy-4'-prenyl-flavonol
11-hydroxy-10-[3-hydroxy-4-(3-methylbut-2-en-1-yl)phenyl]-2,2,6,6-tetramethyl-3,4,7,8-tetrahydro-2H,6H,12H-dipyrano[2,3-f:2',3'-h]chromen-12-one
5-hydroxy-4-[3-hydroxy-4-(3-methylbut-2-enyl)phenyl]-10,10,16,16-tetramethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,4,7,13-tetraen-6-one
11-hydroxy-10-(3-hydroxy-4-(3-methylbut-2-en-1-yl)phenyl)-2,2,6,6-tetramethyl-3,4,7,8-tetrahydro-2H,6H,12H-dipyrano(2,3-f:2',3'-h)chromen-12-one
5-hydroxy-4-(3-hydroxy-4-(3-methylbut-2-enyl)phenyl)-10,10,16,16-tetramethyl-3,9,15-trioxatetracyclo(12.4.0.02,7.08,13)octadeca-1,4,7,13-tetraen-6-one
RefChem:135674
1094298-43-7
CHEMBL455686
Q27134299

2D Structure

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2D Structure of Dorsilurin K

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9917 99.17%
Caco-2 - 0.6440 64.40%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.8076 80.76%
OATP2B1 inhibitior - 0.7160 71.60%
OATP1B1 inhibitior + 0.9151 91.51%
OATP1B3 inhibitior + 0.8722 87.22%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9181 91.81%
P-glycoprotein inhibitior + 0.7670 76.70%
P-glycoprotein substrate - 0.5896 58.96%
CYP3A4 substrate + 0.6451 64.51%
CYP2C9 substrate - 0.8217 82.17%
CYP2D6 substrate - 0.7552 75.52%
CYP3A4 inhibition - 0.7966 79.66%
CYP2C9 inhibition - 0.5111 51.11%
CYP2C19 inhibition - 0.5107 51.07%
CYP2D6 inhibition - 0.8956 89.56%
CYP1A2 inhibition - 0.7071 70.71%
CYP2C8 inhibition + 0.6805 68.05%
CYP inhibitory promiscuity - 0.5230 52.30%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6705 67.05%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.7692 76.92%
Skin irritation - 0.7455 74.55%
Skin corrosion - 0.9380 93.80%
Ames mutagenesis + 0.5063 50.63%
Human Ether-a-go-go-Related Gene inhibition + 0.7088 70.88%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5274 52.74%
skin sensitisation - 0.7748 77.48%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7747 77.47%
Acute Oral Toxicity (c) III 0.4742 47.42%
Estrogen receptor binding + 0.8965 89.65%
Androgen receptor binding + 0.7940 79.40%
Thyroid receptor binding + 0.6884 68.84%
Glucocorticoid receptor binding + 0.8102 81.02%
Aromatase binding + 0.8475 84.75%
PPAR gamma + 0.8317 83.17%
Honey bee toxicity - 0.7572 75.72%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9927 99.27%

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 99.94% 91.11%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 98.47% 85.30%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.37% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.33% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.29% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.27% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 89.41% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.77% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.65% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 88.36% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.31% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.11% 90.71%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 86.84% 95.64%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.45% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.89% 91.71%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.86% 97.28%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.94% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.86% 95.89%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.64% 97.50%
CHEMBL1929 P47989 Xanthine dehydrogenase 80.06% 96.12%

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.
Dorstenia psilurus

Cross-Links

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PubChem 25178185
LOTUS LTS0263096
wikiData Q27134299