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(11S,15S,17S)-17-methyl-5-[(11S,15S,17S)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone

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 4415ae80-bb5c-4e72-b6ec-3445752e283d
Taxonomy Phenylpropanoids and polyketides > Isochromanequinones
IUPAC Name (11S,15S,17S)-17-methyl-5-[(11S,15S,17S)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H22O13/c1-8-19-24(31-15(42-8)6-17(35)44-31)29(40)21-12(27(19)38)3-10(4-13(21)33)11-5-14(34)22-23(26(11)37)28(39)20-9(2)43-16-7-18(36)45-32(16)25(20)30(22)41/h3-5,8-9,15-16,31-33,38,40H,6-7H2,1-2H3/t8-,9-,15-,16-,31+,32+/m0/s1
InChI Key RGSLIARMZRMUIB-HQEAHUMCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H22O13
Molecular Weight 614.50 g/mol
Exact Mass 614.10604075 g/mol
Topological Polar Surface Area (TPSA) 200.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 1.56
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (11S,15S,17S)-17-methyl-5-[(11S,15S,17S)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9681 96.81%
Caco-2 - 0.8481 84.81%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7922 79.22%
OATP2B1 inhibitior - 0.5753 57.53%
OATP1B1 inhibitior + 0.8709 87.09%
OATP1B3 inhibitior + 0.9043 90.43%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7395 73.95%
P-glycoprotein inhibitior + 0.7426 74.26%
P-glycoprotein substrate - 0.5358 53.58%
CYP3A4 substrate + 0.6209 62.09%
CYP2C9 substrate - 0.8063 80.63%
CYP2D6 substrate - 0.8522 85.22%
CYP3A4 inhibition + 0.5777 57.77%
CYP2C9 inhibition + 0.8307 83.07%
CYP2C19 inhibition - 0.5645 56.45%
CYP2D6 inhibition - 0.9008 90.08%
CYP1A2 inhibition - 0.6599 65.99%
CYP2C8 inhibition + 0.6390 63.90%
CYP inhibitory promiscuity + 0.7087 70.87%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.6452 64.52%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9012 90.12%
Skin irritation - 0.6769 67.69%
Skin corrosion - 0.9178 91.78%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.6427 64.27%
skin sensitisation - 0.7515 75.15%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6972 69.72%
Acute Oral Toxicity (c) I 0.2951 29.51%
Estrogen receptor binding + 0.7822 78.22%
Androgen receptor binding + 0.7512 75.12%
Thyroid receptor binding - 0.5567 55.67%
Glucocorticoid receptor binding + 0.7219 72.19%
Aromatase binding + 0.5649 56.49%
PPAR gamma + 0.5647 56.47%
Honey bee toxicity - 0.8486 84.86%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9856 98.56%

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 99.09% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.73% 91.49%
CHEMBL2581 P07339 Cathepsin D 96.18% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.37% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.32% 99.23%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 91.67% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.57% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 89.36% 94.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.15% 92.94%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.28% 93.40%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.75% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.14% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.21% 99.17%
CHEMBL3038469 P24941 CDK2/Cyclin A 82.87% 91.38%
CHEMBL217 P14416 Dopamine D2 receptor 82.86% 95.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.82% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.79% 85.14%
CHEMBL1907 P15144 Aminopeptidase N 82.55% 93.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.09% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.08% 96.09%

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 136679494
LOTUS LTS0146458
wikiData Q105236032