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8,9-Dihydroxy-15-(2-hydroxybutanoyl)-7-methoxy-6,18-dimethyl-3,5,19-trioxapentacyclo[11.6.1.02,10.04,9.016,20]icosa-1(20),2(10),12,15,17-pentaene-11,14-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 d5133a8c-85ff-4666-af47-2ba17ec06fd1
Taxonomy Organoheterocyclic compounds > Cycloheptapyrans
IUPAC Name 8,9-dihydroxy-15-(2-hydroxybutanoyl)-7-methoxy-6,18-dimethyl-3,5,19-trioxapentacyclo[11.6.1.02,10.04,9.016,20]icosa-1(20),2(10),12,15,17-pentaene-11,14-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H24O10/c1-5-12(25)18(28)15-10-6-8(2)32-20-14(10)11(17(15)27)7-13(26)16-21(20)34-23-24(16,30)22(29)19(31-4)9(3)33-23/h6-7,9,12,19,22-23,25,29-30H,5H2,1-4H3
InChI Key FJIHFMJLBDPWBJ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H24O10
Molecular Weight 472.40 g/mol
Exact Mass 472.13694696 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP -1.20
Atomic LogP (AlogP) 0.33
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8,9-Dihydroxy-15-(2-hydroxybutanoyl)-7-methoxy-6,18-dimethyl-3,5,19-trioxapentacyclo[11.6.1.02,10.04,9.016,20]icosa-1(20),2(10),12,15,17-pentaene-11,14-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9793 97.93%
Caco-2 - 0.6549 65.49%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6881 68.81%
OATP2B1 inhibitior - 0.8597 85.97%
OATP1B1 inhibitior + 0.8415 84.15%
OATP1B3 inhibitior + 0.9128 91.28%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8719 87.19%
P-glycoprotein inhibitior + 0.5844 58.44%
P-glycoprotein substrate + 0.5997 59.97%
CYP3A4 substrate + 0.6757 67.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8659 86.59%
CYP3A4 inhibition + 0.5137 51.37%
CYP2C9 inhibition - 0.7204 72.04%
CYP2C19 inhibition - 0.6083 60.83%
CYP2D6 inhibition - 0.8827 88.27%
CYP1A2 inhibition - 0.8499 84.99%
CYP2C8 inhibition - 0.5876 58.76%
CYP inhibitory promiscuity - 0.7333 73.33%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.5489 54.89%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.8869 88.69%
Skin irritation - 0.7022 70.22%
Skin corrosion - 0.9244 92.44%
Ames mutagenesis + 0.5746 57.46%
Human Ether-a-go-go-Related Gene inhibition - 0.7524 75.24%
Micronuclear + 0.6918 69.18%
Hepatotoxicity - 0.5249 52.49%
skin sensitisation - 0.7612 76.12%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.9259 92.59%
Acute Oral Toxicity (c) III 0.4524 45.24%
Estrogen receptor binding + 0.7878 78.78%
Androgen receptor binding + 0.6787 67.87%
Thyroid receptor binding - 0.5123 51.23%
Glucocorticoid receptor binding + 0.8049 80.49%
Aromatase binding + 0.5725 57.25%
PPAR gamma + 0.7164 71.64%
Honey bee toxicity - 0.7449 74.49%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9573 95.73%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.82% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.28% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.10% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.07% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.83% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.16% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.91% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.74% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.64% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.90% 97.09%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.15% 98.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.68% 97.21%
CHEMBL340 P08684 Cytochrome P450 3A4 86.32% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.38% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 85.37% 95.93%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.26% 93.03%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.90% 96.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.72% 94.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.49% 97.28%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.46% 83.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.41% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.31% 96.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.92% 94.66%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.73% 86.92%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.53% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.44% 94.45%
CHEMBL4208 P20618 Proteasome component C5 80.70% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.42% 97.14%

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.
There are no matching plants.

Cross-Links

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PubChem 162976984
LOTUS LTS0074777
wikiData Q103819055