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(1S,3S,4S,6S,8S,10S,11R,12S,15R,16R)-15-[(2R,5S)-6-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6,10-triol

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 05d9e870-1bd9-407d-b235-baf04a9a6472
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (1S,3S,4S,6S,8S,10S,11R,12S,15R,16R)-15-[(2R,5S)-6-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6,10-triol
SMILES (Canonical) CC(CCC(C(C)(C)OC1C(C(C(C(O1)CO)OC2C(C(C(CO2)OC3C(C(CO3)(CO)O)O)O)O)O)O)O)C4CCC5(C4(CCC67C5C(CC8C6(C7)C(CC(C8(C)C)O)O)O)C)C
SMILES (Isomeric) C[C@H](CC[C@@H](C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)O)O)[C@H]4CC[C@@]5([C@@]4(CC[C@]67[C@@H]5[C@H](C[C@@H]8[C@]6(C7)[C@H](C[C@@H](C8(C)C)O)O)O)C)C
InChI InChI=1S/C46H78O18/c1-21(22-10-11-43(7)35-23(49)14-26-40(2,3)28(51)15-29(52)46(26)18-44(35,46)13-12-42(22,43)6)8-9-27(50)41(4,5)64-38-33(56)31(54)34(24(16-47)61-38)63-37-32(55)30(53)25(17-59-37)62-39-36(57)45(58,19-48)20-60-39/h21-39,47-58H,8-20H2,1-7H3/t21-,22-,23+,24-,25-,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36+,37+,38+,39+,42-,43+,44+,45-,46-/m1/s1
InChI Key LWKAIMUNJIZHDW-SIDYDICRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H78O18
Molecular Weight 919.10 g/mol
Exact Mass 918.51881563 g/mol
Topological Polar Surface Area (TPSA) 298.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -0.97
H-Bond Acceptor 18
H-Bond Donor 12
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3S,4S,6S,8S,10S,11R,12S,15R,16R)-15-[(2R,5S)-6-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6,10-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5750 57.50%
Caco-2 - 0.8807 88.07%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.6150 61.50%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8254 82.54%
OATP1B3 inhibitior + 0.9371 93.71%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.7606 76.06%
P-glycoprotein inhibitior + 0.7436 74.36%
P-glycoprotein substrate + 0.7088 70.88%
CYP3A4 substrate + 0.7446 74.46%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.8301 83.01%
CYP3A4 inhibition - 0.9241 92.41%
CYP2C9 inhibition - 0.8017 80.17%
CYP2C19 inhibition - 0.8330 83.30%
CYP2D6 inhibition - 0.9431 94.31%
CYP1A2 inhibition - 0.8946 89.46%
CYP2C8 inhibition + 0.7131 71.31%
CYP inhibitory promiscuity - 0.9524 95.24%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6376 63.76%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9038 90.38%
Skin irritation - 0.7097 70.97%
Skin corrosion - 0.9446 94.46%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8553 85.53%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6122 61.22%
skin sensitisation - 0.9091 90.91%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.6618 66.18%
Acute Oral Toxicity (c) I 0.6862 68.62%
Estrogen receptor binding + 0.8100 81.00%
Androgen receptor binding + 0.7679 76.79%
Thyroid receptor binding - 0.5270 52.70%
Glucocorticoid receptor binding + 0.6619 66.19%
Aromatase binding + 0.6801 68.01%
PPAR gamma + 0.7743 77.43%
Honey bee toxicity - 0.6082 60.82%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8309 83.09%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.10% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.24% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.02% 97.09%
CHEMBL4302 P08183 P-glycoprotein 1 94.11% 92.98%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.13% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.99% 95.89%
CHEMBL2581 P07339 Cathepsin D 92.74% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.18% 96.61%
CHEMBL2996 Q05655 Protein kinase C delta 91.31% 97.79%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 90.67% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.59% 95.58%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.96% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.95% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.90% 96.09%
CHEMBL4581 P52732 Kinesin-like protein 1 89.59% 93.18%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.50% 91.03%
CHEMBL226 P30542 Adenosine A1 receptor 88.00% 95.93%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.31% 95.71%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 87.12% 99.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.38% 95.50%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.81% 98.05%
CHEMBL333 P08253 Matrix metalloproteinase-2 85.75% 96.31%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 85.63% 99.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.54% 95.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.47% 92.88%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.42% 89.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.29% 97.29%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.10% 91.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.81% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.74% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.65% 96.47%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.51% 92.94%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.41% 90.24%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.19% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.02% 96.77%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.92% 92.78%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.34% 92.86%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.96% 95.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.69% 96.90%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.61% 82.50%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.13% 97.47%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.99% 96.21%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.78% 97.86%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.78% 91.07%
CHEMBL2514 O95665 Neurotensin receptor 2 80.63% 100.00%

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.
Oxytropis myriophylla

Cross-Links

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PubChem 10975055
LOTUS LTS0235538
wikiData Q105158356