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[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9,10-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

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 7d5c36c9-b010-4096-9a25-7a563d0f584c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9,10-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
SMILES (Canonical) CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
SMILES (Isomeric) CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
InChI InChI=1S/C36H58O10/c1-18(2)19-9-12-36(31(44)46-30-28(42)27(41)26(40)22(16-37)45-30)14-13-34(5)20(25(19)36)7-8-24-32(3)15-21(39)29(43)33(4,17-38)23(32)10-11-35(24,34)6/h19-30,37-43H,1,7-17H2,2-6H3
InChI Key OMKNNTYEAFNBIC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H58O10
Molecular Weight 650.80 g/mol
Exact Mass 650.40299804 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 2.29
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9,10-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7504 75.04%
Caco-2 - 0.8492 84.92%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7227 72.27%
OATP2B1 inhibitior - 0.5797 57.97%
OATP1B1 inhibitior + 0.8619 86.19%
OATP1B3 inhibitior + 0.8701 87.01%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7526 75.26%
BSEP inhibitior - 0.7990 79.90%
P-glycoprotein inhibitior + 0.6457 64.57%
P-glycoprotein substrate - 0.6027 60.27%
CYP3A4 substrate + 0.7139 71.39%
CYP2C9 substrate - 0.8050 80.50%
CYP2D6 substrate - 0.8436 84.36%
CYP3A4 inhibition - 0.8945 89.45%
CYP2C9 inhibition - 0.8823 88.23%
CYP2C19 inhibition - 0.8666 86.66%
CYP2D6 inhibition - 0.9429 94.29%
CYP1A2 inhibition - 0.8533 85.33%
CYP2C8 inhibition + 0.6425 64.25%
CYP inhibitory promiscuity - 0.9450 94.50%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7241 72.41%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9194 91.94%
Skin irritation + 0.5160 51.60%
Skin corrosion - 0.9445 94.45%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8126 81.26%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.9110 91.10%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.5616 56.16%
Acute Oral Toxicity (c) I 0.4808 48.08%
Estrogen receptor binding + 0.6700 67.00%
Androgen receptor binding + 0.7690 76.90%
Thyroid receptor binding - 0.5764 57.64%
Glucocorticoid receptor binding + 0.6130 61.30%
Aromatase binding + 0.6480 64.80%
PPAR gamma + 0.6215 62.15%
Honey bee toxicity - 0.6906 69.06%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9654 96.54%

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 97.10% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.06% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.94% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.21% 97.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.86% 91.24%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.68% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.10% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.11% 96.61%
CHEMBL2581 P07339 Cathepsin D 87.94% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.56% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.40% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.48% 95.56%
CHEMBL233 P35372 Mu opioid receptor 85.92% 97.93%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.87% 92.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.89% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.32% 96.38%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.49% 95.83%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.40% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.36% 97.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.04% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.83% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.71% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.57% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.42% 96.77%
CHEMBL5255 O00206 Toll-like receptor 4 81.21% 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.
Rubus ellipticus

Cross-Links

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PubChem 75068944
LOTUS LTS0003390
wikiData Q105194362