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(3R,5S,7R,8S,9R,10S,12R,14S,15S,18R,19R,22S,23R)-8,9,10,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1(25)-ene-14-carbaldehyde

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 0ccfaa2e-9e31-454c-b4ee-a3e7fcdd8653
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 19-oxosteroids
IUPAC Name (3R,5S,7R,8S,9R,10S,12R,14S,15S,18R,19R,22S,23R)-8,9,10,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1(25)-ene-14-carbaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H38O10/c1-14-23(32)24(33)29(35)25(37-14)38-20-10-16-3-4-19-18(27(16,13-30)11-21(20)39-29)5-7-26(2)17(6-8-28(19,26)34)15-9-22(31)36-12-15/h3,9,13-14,17-21,23-25,32-35H,4-8,10-12H2,1-2H3/t14-,17-,18+,19-,20-,21-,23-,24-,25+,26-,27-,28+,29+/m1/s1
InChI Key RRWYTXGLADGRLX-KHQYMMSKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H38O10
Molecular Weight 546.60 g/mol
Exact Mass 546.24649740 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP -0.70
Atomic LogP (AlogP) 0.89
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R,5S,7R,8S,9R,10S,12R,14S,15S,18R,19R,22S,23R)-8,9,10,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1(25)-ene-14-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9345 93.45%
Caco-2 - 0.8566 85.66%
Blood Brain Barrier - 0.7411 74.11%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8811 88.11%
OATP2B1 inhibitior - 0.7253 72.53%
OATP1B1 inhibitior + 0.8807 88.07%
OATP1B3 inhibitior + 0.9714 97.14%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7230 72.30%
P-glycoprotein inhibitior + 0.5809 58.09%
P-glycoprotein substrate + 0.7252 72.52%
CYP3A4 substrate + 0.7105 71.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8937 89.37%
CYP3A4 inhibition - 0.8906 89.06%
CYP2C9 inhibition - 0.9267 92.67%
CYP2C19 inhibition - 0.9520 95.20%
CYP2D6 inhibition - 0.9373 93.73%
CYP1A2 inhibition - 0.9392 93.92%
CYP2C8 inhibition + 0.5218 52.18%
CYP inhibitory promiscuity - 0.9708 97.08%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4602 46.02%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9460 94.60%
Skin irritation + 0.5448 54.48%
Skin corrosion - 0.9192 91.92%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7174 71.74%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5301 53.01%
skin sensitisation - 0.9057 90.57%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5266 52.66%
Acute Oral Toxicity (c) I 0.7178 71.78%
Estrogen receptor binding + 0.8010 80.10%
Androgen receptor binding + 0.7787 77.87%
Thyroid receptor binding - 0.5329 53.29%
Glucocorticoid receptor binding + 0.6811 68.11%
Aromatase binding + 0.6933 69.33%
PPAR gamma + 0.5353 53.53%
Honey bee toxicity - 0.6864 68.64%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9823 98.23%

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
CHEMBL1994 P08235 Mineralocorticoid receptor 96.92% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.49% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.65% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.11% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.07% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.24% 93.40%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.60% 96.77%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.92% 94.80%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.92% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.85% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.82% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.83% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.46% 89.00%
CHEMBL2581 P07339 Cathepsin D 87.01% 98.95%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 85.43% 83.57%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.35% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.28% 95.89%
CHEMBL1871 P10275 Androgen Receptor 84.22% 96.43%
CHEMBL1937 Q92769 Histone deacetylase 2 83.56% 94.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.90% 96.61%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.46% 82.69%
CHEMBL5255 O00206 Toll-like receptor 4 81.22% 92.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.46% 99.23%

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.
Asclepias vestita

Cross-Links

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PubChem 163037253
LOTUS LTS0183247
wikiData Q105244411