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2-[4,5-Dihydroxy-2-[[3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4,7-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]oxan-3-yl]oxy-6-methyloxane-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 187cbd59-e33e-4b9b-916d-0c086d4d6a12
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Hopanoids
IUPAC Name 2-[4,5-dihydroxy-2-[[3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4,7-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H86O20/c1-21-32(55)36(59)39(62)44(67-21)71-40-35(58)25(54)20-66-45(40)70-30-13-15-49(7)29-11-10-28-48(6)14-12-22(47(4,5)63)31(48)26(68-42-37(60)33(56)23(52)18-64-42)16-50(28,8)51(29,9)17-27(41(49)46(30,2)3)69-43-38(61)34(57)24(53)19-65-43/h21-45,52-63H,10-20H2,1-9H3
InChI Key PCQATMAUQMXIHS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H86O20
Molecular Weight 1019.20 g/mol
Exact Mass 1018.57124513 g/mol
Topological Polar Surface Area (TPSA) 317.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.60
H-Bond Acceptor 20
H-Bond Donor 12
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4,5-Dihydroxy-2-[[3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4,7-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]oxan-3-yl]oxy-6-methyloxane-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 + 0.5910 59.10%
Caco-2 - 0.8804 88.04%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6634 66.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8724 87.24%
OATP1B3 inhibitior + 0.9056 90.56%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.6654 66.54%
P-glycoprotein inhibitior + 0.7561 75.61%
P-glycoprotein substrate - 0.5363 53.63%
CYP3A4 substrate + 0.7243 72.43%
CYP2C9 substrate - 0.7981 79.81%
CYP2D6 substrate - 0.8283 82.83%
CYP3A4 inhibition - 0.9691 96.91%
CYP2C9 inhibition - 0.9021 90.21%
CYP2C19 inhibition - 0.8903 89.03%
CYP2D6 inhibition - 0.9560 95.60%
CYP1A2 inhibition - 0.9021 90.21%
CYP2C8 inhibition + 0.6345 63.45%
CYP inhibitory promiscuity - 0.9822 98.22%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6337 63.37%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9024 90.24%
Skin irritation - 0.7062 70.62%
Skin corrosion - 0.9456 94.56%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7307 73.07%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.6698 66.98%
skin sensitisation - 0.9138 91.38%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.9384 93.84%
Acute Oral Toxicity (c) I 0.4989 49.89%
Estrogen receptor binding + 0.7196 71.96%
Androgen receptor binding + 0.7293 72.93%
Thyroid receptor binding - 0.5346 53.46%
Glucocorticoid receptor binding + 0.6277 62.77%
Aromatase binding + 0.6467 64.67%
PPAR gamma + 0.7471 74.71%
Honey bee toxicity - 0.6166 61.66%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.8551 85.51%

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 97.72% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.05% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.21% 92.94%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.51% 92.88%
CHEMBL1937 Q92769 Histone deacetylase 2 92.37% 94.75%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.28% 85.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.93% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.45% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.67% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.61% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.51% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.74% 97.36%
CHEMBL325 Q13547 Histone deacetylase 1 87.66% 95.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.99% 89.00%
CHEMBL2581 P07339 Cathepsin D 86.82% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.71% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.14% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.51% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.26% 94.45%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.15% 97.28%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.80% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.41% 97.33%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 81.35% 97.86%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.47% 93.04%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.06% 95.00%

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.
Glinus lotoides

Cross-Links

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PubChem 72805019
LOTUS LTS0122969
wikiData Q105205918