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2-[2-[[15-[5,6-Dihydroxy-6-methyl-2-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-6-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-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 3459d3e5-11fa-487c-a082-5d72fee72b04
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name 2-[2-[[15-[5,6-dihydroxy-6-methyl-2-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-6-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(C2CCC3C4(CC(C(C4(CCC35C2(C5)CCC1O)C)C(C)(CCC(C(C)(C)O)O)OC6C(C(C(CO6)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C
SMILES (Isomeric) CC1(C2CCC3C4(CC(C(C4(CCC35C2(C5)CCC1O)C)C(C)(CCC(C(C)(C)O)O)OC6C(C(C(CO6)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C
InChI InChI=1S/C47H80O19/c1-41(2)25-8-9-26-44(6)16-22(62-40-36(33(57)31(55)24(18-49)64-40)65-39-35(59)32(56)30(54)23(17-48)63-39)37(43(44,5)14-15-47(26)20-46(25,47)13-11-27(41)51)45(7,12-10-28(52)42(3,4)60)66-38-34(58)29(53)21(50)19-61-38/h21-40,48-60H,8-20H2,1-7H3
InChI Key WIGQPANAUYGEQD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H80O19
Molecular Weight 949.10 g/mol
Exact Mass 948.52938032 g/mol
Topological Polar Surface Area (TPSA) 318.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -1.47
H-Bond Acceptor 19
H-Bond Donor 13
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[[15-[5,6-Dihydroxy-6-methyl-2-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-6-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4805 48.05%
Caco-2 - 0.8719 87.19%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.5846 58.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8536 85.36%
OATP1B3 inhibitior + 0.9122 91.22%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.5881 58.81%
P-glycoprotein inhibitior + 0.7460 74.60%
P-glycoprotein substrate + 0.5791 57.91%
CYP3A4 substrate + 0.7271 72.71%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.8301 83.01%
CYP3A4 inhibition - 0.9472 94.72%
CYP2C9 inhibition - 0.7996 79.96%
CYP2C19 inhibition - 0.8391 83.91%
CYP2D6 inhibition - 0.9505 95.05%
CYP1A2 inhibition - 0.8918 89.18%
CYP2C8 inhibition + 0.6434 64.34%
CYP inhibitory promiscuity - 0.9671 96.71%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6868 68.68%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9031 90.31%
Skin irritation - 0.7152 71.52%
Skin corrosion - 0.9483 94.83%
Ames mutagenesis - 0.6015 60.15%
Human Ether-a-go-go-Related Gene inhibition + 0.7674 76.74%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6537 65.37%
skin sensitisation - 0.9113 91.13%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.9178 91.78%
Acute Oral Toxicity (c) I 0.6066 60.66%
Estrogen receptor binding + 0.6447 64.47%
Androgen receptor binding + 0.7549 75.49%
Thyroid receptor binding - 0.5600 56.00%
Glucocorticoid receptor binding + 0.5947 59.47%
Aromatase binding + 0.6316 63.16%
PPAR gamma + 0.7161 71.61%
Honey bee toxicity - 0.5580 55.80%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8024 80.24%

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 99.16% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.03% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 98.05% 96.61%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 95.82% 95.58%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.62% 96.09%
CHEMBL206 P03372 Estrogen receptor alpha 93.65% 97.64%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 93.42% 83.57%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.40% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.43% 98.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.17% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.92% 92.86%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 90.60% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.27% 92.88%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.01% 97.29%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.93% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.76% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.61% 97.14%
CHEMBL226 P30542 Adenosine A1 receptor 89.12% 95.93%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 89.03% 97.86%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 87.65% 94.78%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.60% 98.75%
CHEMBL4105786 P41182 B-cell lymphoma 6 protein 87.46% 92.86%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.46% 91.03%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 87.25% 99.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.21% 96.21%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.76% 96.38%
CHEMBL237 P41145 Kappa opioid receptor 86.11% 98.10%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.80% 91.24%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.35% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.89% 94.45%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.40% 90.24%
CHEMBL259 P32245 Melanocortin receptor 4 83.67% 95.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.66% 100.00%
CHEMBL1977 P11473 Vitamin D receptor 83.23% 99.43%
CHEMBL233 P35372 Mu opioid receptor 82.79% 97.93%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.50% 82.38%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.17% 97.47%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.08% 92.78%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.91% 96.77%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.59% 82.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.34% 89.00%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 80.64% 94.01%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.58% 100.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.51% 99.18%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.44% 96.90%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 80.25% 96.03%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.15% 92.50%

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 bicolor

Cross-Links

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PubChem 162937396
LOTUS LTS0196180
wikiData Q105306222