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(3R,5S,7R,9R,10S,12R,14R,15S,17S,18S,19R,22S,23R)-9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-16-one

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 edb61792-0dc8-47d2-8fa0-fcbf34e2d457
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
IUPAC Name (3R,5S,7R,9R,10S,12R,14R,15S,17S,18S,19R,22S,23R)-9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-16-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H38O10/c1-13-8-20(30)29(35)25(37-13)38-18-10-15-4-5-17-22(26(15,2)11-19(18)39-29)23(32)24(33)27(3)16(6-7-28(17,27)34)14-9-21(31)36-12-14/h9-10,13,16-20,22,24-25,30,33-35H,4-8,11-12H2,1-3H3/t13-,16-,17-,18-,19-,20-,22-,24-,25+,26+,27+,28+,29+/m1/s1
InChI Key SAEHXSAQDPQSJT-ZQDDMAISSA-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 -0.50
Atomic LogP (AlogP) 0.89
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R,5S,7R,9R,10S,12R,14R,15S,17S,18S,19R,22S,23R)-9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-16-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9360 93.60%
Caco-2 - 0.8162 81.62%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8588 85.88%
OATP2B1 inhibitior - 0.7181 71.81%
OATP1B1 inhibitior + 0.8730 87.30%
OATP1B3 inhibitior + 0.9644 96.44%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8445 84.45%
P-glycoprotein inhibitior + 0.6205 62.05%
P-glycoprotein substrate + 0.7380 73.80%
CYP3A4 substrate + 0.7121 71.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9033 90.33%
CYP3A4 inhibition - 0.8901 89.01%
CYP2C9 inhibition - 0.9268 92.68%
CYP2C19 inhibition - 0.9519 95.19%
CYP2D6 inhibition - 0.9502 95.02%
CYP1A2 inhibition - 0.9436 94.36%
CYP2C8 inhibition + 0.5987 59.87%
CYP inhibitory promiscuity - 0.9725 97.25%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.4480 44.80%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9371 93.71%
Skin irritation + 0.6040 60.40%
Skin corrosion - 0.9231 92.31%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4118 41.18%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5573 55.73%
skin sensitisation - 0.9082 90.82%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.4542 45.42%
Acute Oral Toxicity (c) I 0.6962 69.62%
Estrogen receptor binding + 0.7991 79.91%
Androgen receptor binding + 0.7842 78.42%
Thyroid receptor binding - 0.5329 53.29%
Glucocorticoid receptor binding + 0.7747 77.47%
Aromatase binding + 0.7284 72.84%
PPAR gamma + 0.5641 56.41%
Honey bee toxicity - 0.6868 68.68%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9818 98.18%

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 97.58% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.72% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.06% 97.25%
CHEMBL4040 P28482 MAP kinase ERK2 93.22% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.39% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.28% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.09% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.44% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.82% 96.77%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.99% 93.40%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.55% 85.14%
CHEMBL1871 P10275 Androgen Receptor 86.54% 96.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.21% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.15% 99.23%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.00% 94.80%
CHEMBL2581 P07339 Cathepsin D 84.00% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.93% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.76% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.96% 94.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 82.76% 86.00%
CHEMBL4530 P00488 Coagulation factor XIII 81.67% 96.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.37% 94.78%
CHEMBL226 P30542 Adenosine A1 receptor 80.55% 95.93%
CHEMBL4072 P07858 Cathepsin B 80.05% 93.67%

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.
Anodendron affine

Cross-Links

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PubChem 162860618
LOTUS LTS0137075
wikiData Q105248799