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6-[(3a-Carboxy-8-formyl-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]chrysen-9-yl)oxy]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

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 3e84b1d2-33e5-4e94-93d2-6ebb6a9e9b33
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[(3a-carboxy-8-formyl-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]chrysen-9-yl)oxy]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H64O15/c1-19(2)20-9-14-42(37(52)53)16-15-40(5)21(26(20)42)7-8-24-38(3)12-11-25(39(4,18-44)23(38)10-13-41(24,40)6)55-36-31(49)32(30(48)33(57-36)34(50)51)56-35-29(47)28(46)27(45)22(17-43)54-35/h18,20-33,35-36,43,45-49H,1,7-17H2,2-6H3,(H,50,51)(H,52,53)
InChI Key YTWDNGMUWYIATB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H64O15
Molecular Weight 808.90 g/mol
Exact Mass 808.42452133 g/mol
Topological Polar Surface Area (TPSA) 250.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 2.01
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[(3a-Carboxy-8-formyl-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]chrysen-9-yl)oxy]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7048 70.48%
Caco-2 - 0.8805 88.05%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8191 81.91%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8463 84.63%
OATP1B3 inhibitior + 0.8434 84.34%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5829 58.29%
BSEP inhibitior - 0.5176 51.76%
P-glycoprotein inhibitior + 0.7518 75.18%
P-glycoprotein substrate - 0.5887 58.87%
CYP3A4 substrate + 0.7226 72.26%
CYP2C9 substrate - 0.8127 81.27%
CYP2D6 substrate - 0.8768 87.68%
CYP3A4 inhibition - 0.8640 86.40%
CYP2C9 inhibition - 0.8848 88.48%
CYP2C19 inhibition - 0.9218 92.18%
CYP2D6 inhibition - 0.9543 95.43%
CYP1A2 inhibition - 0.8736 87.36%
CYP2C8 inhibition + 0.7320 73.20%
CYP inhibitory promiscuity - 0.9297 92.97%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6889 68.89%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9091 90.91%
Skin irritation + 0.5518 55.18%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7349 73.49%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.7907 79.07%
skin sensitisation - 0.9268 92.68%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.7724 77.24%
Acute Oral Toxicity (c) III 0.4380 43.80%
Estrogen receptor binding + 0.7704 77.04%
Androgen receptor binding + 0.7696 76.96%
Thyroid receptor binding - 0.6337 63.37%
Glucocorticoid receptor binding + 0.6661 66.61%
Aromatase binding + 0.6386 63.86%
PPAR gamma + 0.7496 74.96%
Honey bee toxicity - 0.6388 63.88%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9849 98.49%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.42% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.45% 96.09%
CHEMBL233 P35372 Mu opioid receptor 92.30% 97.93%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 91.25% 91.83%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.80% 91.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.73% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.67% 91.11%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 87.95% 96.09%
CHEMBL2581 P07339 Cathepsin D 87.33% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.37% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 85.84% 83.82%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.75% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 84.72% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.51% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.23% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.93% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.76% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.66% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.07% 89.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.62% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.52% 93.00%
CHEMBL5028 O14672 ADAM10 82.35% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.88% 97.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.82% 97.33%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.81% 82.50%
CHEMBL226 P30542 Adenosine A1 receptor 81.42% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.41% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.11% 92.86%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.08% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 80.70% 91.19%

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 85220883
LOTUS LTS0209298
wikiData Q105362366