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(1R,3R,4S,7R,8R,11S,12R,17R,19S,23R,27R)-11-hydroxy-3,7-dimethyl-8-(5-oxo-2H-furan-3-yl)-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacos-15-ene-5,6-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 9fcb129d-1084-4220-af27-bb2ae0cb00c7
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
IUPAC Name (1R,3R,4S,7R,8R,11S,12R,17R,19S,23R,27R)-11-hydroxy-3,7-dimethyl-8-(5-oxo-2H-furan-3-yl)-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacos-15-ene-5,6-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H34O10/c1-26-11-19-18(38-25-29(39-19)20(6-8-34-25)36-13-37-29)10-15(26)3-4-17-22(26)23(31)24(32)27(2)16(5-7-28(17,27)33)14-9-21(30)35-12-14/h9-10,16-20,22,25,33H,3-8,11-13H2,1-2H3/t16-,17-,18-,19-,20-,22-,25+,26+,27+,28+,29+/m1/s1
InChI Key QNPWKQMGKNFNFH-MBLUKRCMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H34O10
Molecular Weight 542.60 g/mol
Exact Mass 542.21519728 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP -0.10
Atomic LogP (AlogP) 1.73
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3R,4S,7R,8R,11S,12R,17R,19S,23R,27R)-11-hydroxy-3,7-dimethyl-8-(5-oxo-2H-furan-3-yl)-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacos-15-ene-5,6-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9815 98.15%
Caco-2 - 0.7681 76.81%
Blood Brain Barrier + 0.6589 65.89%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8901 89.01%
OATP2B1 inhibitior - 0.7159 71.59%
OATP1B1 inhibitior + 0.8826 88.26%
OATP1B3 inhibitior + 0.9602 96.02%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6951 69.51%
BSEP inhibitior + 0.9560 95.60%
P-glycoprotein inhibitior + 0.6550 65.50%
P-glycoprotein substrate + 0.7076 70.76%
CYP3A4 substrate + 0.7167 71.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9053 90.53%
CYP3A4 inhibition - 0.6466 64.66%
CYP2C9 inhibition - 0.9078 90.78%
CYP2C19 inhibition - 0.9181 91.81%
CYP2D6 inhibition - 0.9296 92.96%
CYP1A2 inhibition - 0.9109 91.09%
CYP2C8 inhibition + 0.6341 63.41%
CYP inhibitory promiscuity - 0.9624 96.24%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4313 43.13%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9398 93.98%
Skin irritation - 0.5205 52.05%
Skin corrosion - 0.9169 91.69%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6703 67.03%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.5427 54.27%
skin sensitisation - 0.8977 89.77%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.4708 47.08%
Acute Oral Toxicity (c) I 0.5851 58.51%
Estrogen receptor binding + 0.8335 83.35%
Androgen receptor binding + 0.7954 79.54%
Thyroid receptor binding - 0.5316 53.16%
Glucocorticoid receptor binding + 0.8234 82.34%
Aromatase binding + 0.7054 70.54%
PPAR gamma + 0.5488 54.88%
Honey bee toxicity - 0.7021 70.21%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9779 97.79%

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
CHEMBL4040 P28482 MAP kinase ERK2 98.24% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.22% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.95% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 96.73% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.84% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.23% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.22% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.55% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.11% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.49% 95.56%
CHEMBL1871 P10275 Androgen Receptor 88.08% 96.43%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.96% 92.62%
CHEMBL2581 P07339 Cathepsin D 86.55% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.09% 93.40%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.99% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.56% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 85.30% 95.93%
CHEMBL259 P32245 Melanocortin receptor 4 84.96% 95.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.38% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.32% 89.00%
CHEMBL4530 P00488 Coagulation factor XIII 82.71% 96.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.08% 94.80%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.06% 93.99%
CHEMBL1937 Q92769 Histone deacetylase 2 81.02% 94.75%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.00% 96.38%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 80.06% 83.57%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162876347
LOTUS LTS0066300
wikiData Q105224602