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(1S,2R,4S,5R,10S,14S,17R)-5-[(2R)-2-hydroxy-1-methylsulfonylpropan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,12-diene-7,15-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 e80e7d75-13c0-42d4-a293-7084f089b2fb
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1S,2R,4S,5R,10S,14S,17R)-5-[(2R)-2-hydroxy-1-methylsulfonylpropan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,12-diene-7,15-dione
SMILES (Canonical) CC12CC=CC3(C1C(C4C5(C2=CC(=O)OC5C(C)(CS(=O)(=O)C)O)O4)OC3=O)C
SMILES (Isomeric) C[C@]12CC=C[C@]3([C@@H]1[C@@H]([C@@H]4[C@]5(C2=CC(=O)O[C@@H]5[C@](C)(CS(=O)(=O)C)O)O4)OC3=O)C
InChI InChI=1S/C20H24O8S/c1-17-6-5-7-18(2)13(17)12(27-16(18)22)14-20(28-14)10(17)8-11(21)26-15(20)19(3,23)9-29(4,24)25/h5,7-8,12-15,23H,6,9H2,1-4H3/t12-,13+,14+,15+,17+,18-,19-,20-/m0/s1
InChI Key WQBULPVEUJVQNK-ROCPRQALSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H24O8S
Molecular Weight 424.50 g/mol
Exact Mass 424.11918889 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP -0.10
Atomic LogP (AlogP) 0.30
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,4S,5R,10S,14S,17R)-5-[(2R)-2-hydroxy-1-methylsulfonylpropan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,12-diene-7,15-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9714 97.14%
Caco-2 - 0.6952 69.52%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.3944 39.44%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8477 84.77%
OATP1B3 inhibitior + 0.9408 94.08%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7113 71.13%
P-glycoprotein inhibitior + 0.5847 58.47%
P-glycoprotein substrate + 0.5165 51.65%
CYP3A4 substrate + 0.6340 63.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8866 88.66%
CYP3A4 inhibition + 0.5858 58.58%
CYP2C9 inhibition - 0.7411 74.11%
CYP2C19 inhibition - 0.7118 71.18%
CYP2D6 inhibition - 0.8774 87.74%
CYP1A2 inhibition - 0.6870 68.70%
CYP2C8 inhibition - 0.6679 66.79%
CYP inhibitory promiscuity - 0.8965 89.65%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6100 61.00%
Carcinogenicity (trinary) Non-required 0.5293 52.93%
Eye corrosion - 0.9734 97.34%
Eye irritation - 0.9505 95.05%
Skin irritation - 0.7468 74.68%
Skin corrosion - 0.9102 91.02%
Ames mutagenesis - 0.5628 56.28%
Human Ether-a-go-go-Related Gene inhibition - 0.4440 44.40%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.5927 59.27%
skin sensitisation - 0.8195 81.95%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.5262 52.62%
Acute Oral Toxicity (c) III 0.5402 54.02%
Estrogen receptor binding + 0.7219 72.19%
Androgen receptor binding + 0.6590 65.90%
Thyroid receptor binding + 0.5225 52.25%
Glucocorticoid receptor binding + 0.6877 68.77%
Aromatase binding + 0.5310 53.10%
PPAR gamma + 0.6039 60.39%
Honey bee toxicity - 0.8381 83.81%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9122 91.22%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.02% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.14% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.35% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.19% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.59% 85.14%
CHEMBL2581 P07339 Cathepsin D 89.47% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.87% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.69% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 86.24% 98.59%
CHEMBL3401 O75469 Pregnane X receptor 85.83% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.69% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.18% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.17% 96.77%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.87% 96.38%
CHEMBL4040 P28482 MAP kinase ERK2 84.26% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.17% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.11% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.94% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 81.89% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.28% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 81.20% 94.75%
CHEMBL1871 P10275 Androgen Receptor 80.91% 96.43%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.37% 96.90%

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.
Podocarpus macrophyllus

Cross-Links

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PubChem 11212415
LOTUS LTS0211535
wikiData Q105310326