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[(1S)-8-Hydroxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl] hydrogen sulfate

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 a73d0aa7-0451-4999-bd66-7719e2d5fca7
Taxonomy Benzenoids > Phenanthrenes and derivatives
IUPAC Name [(1S)-8-hydroxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H14O8S/c1-20-5-4-15(22)12-8-27-19(17(12)20)18(23)11-6-9-10(7-13(11)20)16(3-2-14(9)21)28-29(24,25)26/h2-3,6-8,21H,4-5H2,1H3,(H,24,25,26)/t20-/m0/s1
InChI Key OIBVHMHPAKLZEG-FQEVSTJZSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C20H14O8S
Molecular Weight 414.40 g/mol
Exact Mass 414.04093857 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.15
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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BDBM50323932
[(1S)-8-Hydroxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl] hydrogen sulfate

2D Structure

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2D Structure of [(1S)-8-Hydroxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9657 96.57%
Caco-2 - 0.7661 76.61%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.4343 43.43%
OATP2B1 inhibitior - 0.5736 57.36%
OATP1B1 inhibitior + 0.9028 90.28%
OATP1B3 inhibitior + 0.9328 93.28%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.5590 55.90%
P-glycoprotein inhibitior - 0.6530 65.30%
P-glycoprotein substrate - 0.6710 67.10%
CYP3A4 substrate + 0.6564 65.64%
CYP2C9 substrate - 0.7992 79.92%
CYP2D6 substrate - 0.8055 80.55%
CYP3A4 inhibition - 0.9566 95.66%
CYP2C9 inhibition - 0.7681 76.81%
CYP2C19 inhibition - 0.8086 80.86%
CYP2D6 inhibition - 0.8854 88.54%
CYP1A2 inhibition - 0.6644 66.44%
CYP2C8 inhibition + 0.5704 57.04%
CYP inhibitory promiscuity - 0.7506 75.06%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) + 0.5776 57.76%
Carcinogenicity (trinary) Non-required 0.5236 52.36%
Eye corrosion - 0.9448 94.48%
Eye irritation - 0.7656 76.56%
Skin irritation - 0.7371 73.71%
Skin corrosion - 0.8633 86.33%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7736 77.36%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8307 83.07%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8057 80.57%
Acute Oral Toxicity (c) III 0.6490 64.90%
Estrogen receptor binding + 0.6148 61.48%
Androgen receptor binding + 0.7524 75.24%
Thyroid receptor binding - 0.6438 64.38%
Glucocorticoid receptor binding + 0.7645 76.45%
Aromatase binding + 0.6237 62.37%
PPAR gamma + 0.6319 63.19%
Honey bee toxicity - 0.8528 85.28%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9900 99.00%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.56% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.43% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.18% 86.33%
CHEMBL2581 P07339 Cathepsin D 92.72% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.31% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 90.36% 91.49%
CHEMBL1937 Q92769 Histone deacetylase 2 90.21% 94.75%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.61% 93.40%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.31% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.67% 96.38%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.40% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.01% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.43% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.65% 97.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.04% 92.94%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.60% 85.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.48% 94.45%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 82.48% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.48% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 81.55% 95.38%
CHEMBL1907 P15144 Aminopeptidase N 81.22% 93.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.18% 96.09%
CHEMBL2535 P11166 Glucose transporter 80.83% 98.75%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 80.00% 95.53%

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 126008
LOTUS LTS0156620
wikiData Q104401403