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[3,4,5-Triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 10,11-diacetyloxy-9-(acetyloxymethyl)-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 a067b5d8-8255-44d8-8bd8-375679ad5f00
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 10,11-diacetyloxy-9-(acetyloxymethyl)-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COC(=O)C)OC(=O)C)OC(=O)C)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COC(=O)C)OC(=O)C)OC(=O)C)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C50H72O18/c1-25-16-19-50(44(58)68-43-40(65-31(7)56)39(64-30(6)55)38(63-29(5)54)35(67-43)23-60-26(2)51)21-20-47(11)33(41(50)49(25,13)59)14-15-37-45(9)22-34(62-28(4)53)42(66-32(8)57)46(10,24-61-27(3)52)36(45)17-18-48(37,47)12/h14,25,34-43,59H,15-24H2,1-13H3
InChI Key MZZHQJVPYDSDHL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H72O18
Molecular Weight 961.10 g/mol
Exact Mass 960.47186544 g/mol
Topological Polar Surface Area (TPSA) 240.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.40
H-Bond Acceptor 18
H-Bond Donor 1
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 10,11-diacetyloxy-9-(acetyloxymethyl)-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9462 94.62%
Caco-2 - 0.8540 85.40%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8583 85.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8015 80.15%
OATP1B3 inhibitior + 0.8302 83.02%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5548 55.48%
BSEP inhibitior + 0.9818 98.18%
P-glycoprotein inhibitior + 0.7723 77.23%
P-glycoprotein substrate - 0.5209 52.09%
CYP3A4 substrate + 0.7245 72.45%
CYP2C9 substrate - 0.7985 79.85%
CYP2D6 substrate - 0.8743 87.43%
CYP3A4 inhibition - 0.8616 86.16%
CYP2C9 inhibition - 0.8972 89.72%
CYP2C19 inhibition - 0.8741 87.41%
CYP2D6 inhibition - 0.9582 95.82%
CYP1A2 inhibition - 0.7467 74.67%
CYP2C8 inhibition + 0.7153 71.53%
CYP inhibitory promiscuity - 0.9286 92.86%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6510 65.10%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9006 90.06%
Skin irritation - 0.5284 52.84%
Skin corrosion - 0.9520 95.20%
Ames mutagenesis - 0.6970 69.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3784 37.84%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.9170 91.70%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.6574 65.74%
Acute Oral Toxicity (c) III 0.5454 54.54%
Estrogen receptor binding + 0.7580 75.80%
Androgen receptor binding + 0.7548 75.48%
Thyroid receptor binding + 0.5618 56.18%
Glucocorticoid receptor binding + 0.7904 79.04%
Aromatase binding + 0.6797 67.97%
PPAR gamma + 0.7858 78.58%
Honey bee toxicity - 0.7361 73.61%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9833 98.33%

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 97.57% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.46% 97.25%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.04% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.40% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.33% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.95% 96.77%
CHEMBL2581 P07339 Cathepsin D 92.42% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 89.87% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.68% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.15% 95.56%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 87.79% 91.65%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.01% 82.69%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.04% 97.36%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.87% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.33% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.26% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.01% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.90% 93.00%
CHEMBL5028 O14672 ADAM10 82.69% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.42% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 81.99% 91.19%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.71% 83.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.34% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.12% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.49% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.22% 100.00%

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.
Rosa transmorrisonensis

Cross-Links

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PubChem 163035121
LOTUS LTS0165341
wikiData Q105176134