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[(3R,4R,5R,6S)-6-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate

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 fc639a5a-b100-4746-8e48-e47c87cc236f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [(3R,4R,5R,6S)-6-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H58O10/c1-18-25-20(46-37(42)28(18)47-32(5,6)30(37)41)15-34(8)23-10-9-22-31(3,4)24(11-12-35(22)17-36(23,35)14-13-33(25,34)7)45-29-27(40)26(39)21(16-43-29)44-19(2)38/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20-,21+,22-,23-,24-,25-,26-,27+,28+,29-,30+,33+,34-,35+,36-,37-/m0/s1
InChI Key YRPYTXUCVFTUJD-SEDNGTKLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H58O10
Molecular Weight 662.80 g/mol
Exact Mass 662.40299804 g/mol
Topological Polar Surface Area (TPSA) 144.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.69
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3R,4R,5R,6S)-6-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8722 87.22%
Caco-2 - 0.8550 85.50%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8340 83.40%
OATP2B1 inhibitior - 0.7244 72.44%
OATP1B1 inhibitior + 0.8393 83.93%
OATP1B3 inhibitior + 0.9107 91.07%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.6800 68.00%
P-glycoprotein inhibitior + 0.7554 75.54%
P-glycoprotein substrate + 0.5568 55.68%
CYP3A4 substrate + 0.7355 73.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8743 87.43%
CYP3A4 inhibition - 0.9007 90.07%
CYP2C9 inhibition - 0.7798 77.98%
CYP2C19 inhibition - 0.8110 81.10%
CYP2D6 inhibition - 0.9467 94.67%
CYP1A2 inhibition - 0.7715 77.15%
CYP2C8 inhibition + 0.7207 72.07%
CYP inhibitory promiscuity - 0.9551 95.51%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6242 62.42%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9163 91.63%
Skin irritation - 0.6867 68.67%
Skin corrosion - 0.9342 93.42%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4270 42.70%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.7091 70.91%
skin sensitisation - 0.8923 89.23%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.5694 56.94%
Acute Oral Toxicity (c) III 0.3958 39.58%
Estrogen receptor binding + 0.5310 53.10%
Androgen receptor binding + 0.7569 75.69%
Thyroid receptor binding - 0.5688 56.88%
Glucocorticoid receptor binding + 0.6779 67.79%
Aromatase binding + 0.6995 69.95%
PPAR gamma + 0.6877 68.77%
Honey bee toxicity - 0.5774 57.74%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6045 60.45%
Fish aquatic toxicity + 0.9650 96.50%

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
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.14% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.06% 91.11%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 94.76% 98.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.12% 96.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 93.00% 95.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.48% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.43% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.33% 97.25%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 88.76% 83.57%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 88.48% 97.47%
CHEMBL204 P00734 Thrombin 88.15% 96.01%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.06% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.18% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.03% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.88% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.81% 97.14%
CHEMBL259 P32245 Melanocortin receptor 4 84.84% 95.38%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.51% 92.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.45% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.33% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.94% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.42% 95.50%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.00% 97.31%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.06% 94.80%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.02% 97.09%

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.
Dicranopteris linearis

Cross-Links

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PubChem 21577101
NPASS NPC71291