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(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-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 5a686fa9-42ee-45b6-94e6-ee17f421c017
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
SMILES (Canonical) CC(CCC(C(C)(C)O)O)C1C(CC2(C1(CCC34C2CC(C5C3(C4)CCC(C5(C)C)O)O)C)C)O
SMILES (Isomeric) C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]([C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)O)C)C)O
InChI InChI=1S/C30H52O5/c1-17(8-9-22(34)26(4,5)35)23-19(32)15-28(7)20-14-18(31)24-25(2,3)21(33)10-11-30(24)16-29(20,30)13-12-27(23,28)6/h17-24,31-35H,8-16H2,1-7H3/t17-,18+,19+,20+,21+,22-,23+,24+,27-,28+,29+,30-/m1/s1
InChI Key NNYKOYIGBZQYAI-CQOHEMLKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52O5
Molecular Weight 492.70 g/mol
Exact Mass 492.38147475 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.28
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9791 97.91%
Caco-2 - 0.6822 68.22%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6283 62.83%
OATP2B1 inhibitior - 0.5741 57.41%
OATP1B1 inhibitior + 0.8669 86.69%
OATP1B3 inhibitior + 0.9561 95.61%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.6200 62.00%
P-glycoprotein inhibitior - 0.6246 62.46%
P-glycoprotein substrate - 0.5384 53.84%
CYP3A4 substrate + 0.6635 66.35%
CYP2C9 substrate + 0.5963 59.63%
CYP2D6 substrate - 0.7274 72.74%
CYP3A4 inhibition - 0.8100 81.00%
CYP2C9 inhibition - 0.7839 78.39%
CYP2C19 inhibition - 0.7718 77.18%
CYP2D6 inhibition - 0.9606 96.06%
CYP1A2 inhibition - 0.7633 76.33%
CYP2C8 inhibition - 0.6606 66.06%
CYP inhibitory promiscuity - 0.9284 92.84%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.7329 73.29%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9263 92.63%
Skin irritation + 0.5100 51.00%
Skin corrosion - 0.9284 92.84%
Ames mutagenesis - 0.7015 70.15%
Human Ether-a-go-go-Related Gene inhibition + 0.6483 64.83%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.7162 71.62%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8051 80.51%
Acute Oral Toxicity (c) III 0.5853 58.53%
Estrogen receptor binding + 0.7324 73.24%
Androgen receptor binding + 0.7514 75.14%
Thyroid receptor binding + 0.6005 60.05%
Glucocorticoid receptor binding + 0.7342 73.42%
Aromatase binding + 0.6979 69.79%
PPAR gamma + 0.5319 53.19%
Honey bee toxicity - 0.7225 72.25%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9722 97.22%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.56% 97.25%
CHEMBL284 P27487 Dipeptidyl peptidase IV 96.22% 95.69%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 96.06% 95.58%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 95.61% 95.42%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.04% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.89% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.88% 91.11%
CHEMBL3837 P07711 Cathepsin L 92.37% 96.61%
CHEMBL2996 Q05655 Protein kinase C delta 92.36% 97.79%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.40% 96.61%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.33% 82.69%
CHEMBL2581 P07339 Cathepsin D 90.20% 98.95%
CHEMBL238 Q01959 Dopamine transporter 88.48% 95.88%
CHEMBL240 Q12809 HERG 88.16% 89.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.96% 94.45%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 87.95% 95.27%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.49% 98.05%
CHEMBL226 P30542 Adenosine A1 receptor 87.48% 95.93%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 87.22% 90.24%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.05% 91.03%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.81% 96.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.62% 89.34%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.39% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.28% 85.31%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.98% 85.14%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.57% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.22% 92.88%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.22% 97.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.01% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.95% 92.86%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 83.85% 95.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.71% 100.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 83.58% 92.50%
CHEMBL1937 Q92769 Histone deacetylase 2 83.21% 94.75%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 83.12% 99.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 82.91% 99.17%
CHEMBL206 P03372 Estrogen receptor alpha 82.17% 97.64%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.85% 98.75%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.44% 94.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.29% 95.89%
CHEMBL1871 P10275 Androgen Receptor 81.21% 96.43%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.06% 98.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.86% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.44% 93.56%

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.
Astragalus taschkendicus

Cross-Links

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PubChem 21607814
LOTUS LTS0060411
wikiData Q105182385