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[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-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 62f61341-2b50-4aca-9283-74ea7133bdcf
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] 5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H66O12/c1-20(2)21-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)17-16-39(6)22(28(21)41)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-34-32(47)29(44)23(43)19-50-34/h21-35,42-48H,1,8-19H2,2-7H3
InChI Key GTTLGHQFSHVFQY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H66O12
Molecular Weight 751.00 g/mol
Exact Mass 750.45542754 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 2.81
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 6

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] 5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-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 + 0.7532 75.32%
Caco-2 - 0.8813 88.13%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7797 77.97%
OATP2B1 inhibitior - 0.8681 86.81%
OATP1B1 inhibitior + 0.8290 82.90%
OATP1B3 inhibitior - 0.2425 24.25%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7276 72.76%
BSEP inhibitior - 0.7529 75.29%
P-glycoprotein inhibitior + 0.7309 73.09%
P-glycoprotein substrate - 0.6242 62.42%
CYP3A4 substrate + 0.7339 73.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9192 91.92%
CYP2C9 inhibition - 0.8356 83.56%
CYP2C19 inhibition - 0.8825 88.25%
CYP2D6 inhibition - 0.9389 93.89%
CYP1A2 inhibition - 0.8922 89.22%
CYP2C8 inhibition + 0.6752 67.52%
CYP inhibitory promiscuity - 0.9530 95.30%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6708 67.08%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9104 91.04%
Skin irritation - 0.5254 52.54%
Skin corrosion - 0.9419 94.19%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7423 74.23%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.8880 88.80%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.9080 90.80%
Acute Oral Toxicity (c) III 0.4753 47.53%
Estrogen receptor binding + 0.6963 69.63%
Androgen receptor binding + 0.7503 75.03%
Thyroid receptor binding - 0.5849 58.49%
Glucocorticoid receptor binding + 0.5965 59.65%
Aromatase binding + 0.6303 63.03%
PPAR gamma + 0.6787 67.87%
Honey bee toxicity - 0.6022 60.22%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9698 96.98%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.69% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.45% 91.11%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 94.06% 91.24%
CHEMBL233 P35372 Mu opioid receptor 93.43% 97.93%
CHEMBL2581 P07339 Cathepsin D 93.04% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.02% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.71% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.58% 92.94%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.07% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.79% 97.25%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.76% 82.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.40% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.34% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 85.63% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 85.39% 95.93%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.35% 92.86%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.92% 95.50%
CHEMBL237 P41145 Kappa opioid receptor 84.73% 98.10%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.18% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 83.47% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.06% 94.33%
CHEMBL2996 Q05655 Protein kinase C delta 82.65% 97.79%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.05% 97.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.03% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.50% 95.83%
CHEMBL5028 O14672 ADAM10 81.21% 97.50%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.86% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.66% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.62% 92.62%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.56% 100.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.30% 95.36%

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.
There are no matching plants.

Cross-Links

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PubChem 72769747
LOTUS LTS0055564
wikiData Q105019433