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[14-[4,5-Dihydroxy-3-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3',16-dihydroxy-7-(hydroxymethyl)-5',13-dimethyl-3-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-4'-yl] acetate

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 d5a49e8a-48b5-4552-885d-8a7e1255a83f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [14-[4,5-dihydroxy-3-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3',16-dihydroxy-7-(hydroxymethyl)-5',13-dimethyl-3-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-4'-yl] acetate
SMILES (Canonical) CC1COC2(C(C3C(O2)C(=O)C4=C3CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)OC(=O)C)OC(=O)C)OC(=O)C)C)CO)C(C1OC(=O)C)O
SMILES (Isomeric) CC1COC2(C(C3C(O2)C(=O)C4=C3CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)OC(=O)C)OC(=O)C)OC(=O)C)C)CO)C(C1OC(=O)C)O
InChI InChI=1S/C45H62O20/c1-17-15-57-45(41(55)35(17)59-19(3)47)28(14-46)32-26-10-11-27-25(31(26)34(54)37(32)65-45)9-8-23-12-24(51)13-30(44(23,27)7)63-42-38(33(53)29(52)16-56-42)64-43-40(62-22(6)50)39(61-21(5)49)36(18(2)58-43)60-20(4)48/h8,17-18,24-25,27-30,32-33,35-43,46,51-53,55H,9-16H2,1-7H3
InChI Key MOHVWFIQTCFJBP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H62O20
Molecular Weight 923.00 g/mol
Exact Mass 922.38344436 g/mol
Topological Polar Surface Area (TPSA) 279.00 Ų
XlogP -0.90
Atomic LogP (AlogP) 0.05
H-Bond Acceptor 20
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [14-[4,5-Dihydroxy-3-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3',16-dihydroxy-7-(hydroxymethyl)-5',13-dimethyl-3-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-4'-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8987 89.87%
Caco-2 - 0.8694 86.94%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8767 87.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8109 81.09%
OATP1B3 inhibitior + 0.9080 90.80%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5771 57.71%
BSEP inhibitior + 0.9008 90.08%
P-glycoprotein inhibitior + 0.7595 75.95%
P-glycoprotein substrate + 0.6783 67.83%
CYP3A4 substrate + 0.7523 75.23%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8929 89.29%
CYP3A4 inhibition - 0.7083 70.83%
CYP2C9 inhibition - 0.9001 90.01%
CYP2C19 inhibition - 0.9334 93.34%
CYP2D6 inhibition - 0.9508 95.08%
CYP1A2 inhibition - 0.8822 88.22%
CYP2C8 inhibition + 0.7723 77.23%
CYP inhibitory promiscuity - 0.9608 96.08%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.4872 48.72%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9050 90.50%
Skin irritation + 0.6159 61.59%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6783 67.83%
Micronuclear - 0.7900 79.00%
Hepatotoxicity + 0.5084 50.84%
skin sensitisation - 0.9316 93.16%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.7410 74.10%
Acute Oral Toxicity (c) I 0.4512 45.12%
Estrogen receptor binding + 0.8402 84.02%
Androgen receptor binding + 0.7589 75.89%
Thyroid receptor binding + 0.5469 54.69%
Glucocorticoid receptor binding + 0.7946 79.46%
Aromatase binding + 0.6466 64.66%
PPAR gamma + 0.8070 80.70%
Honey bee toxicity - 0.6070 60.70%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9659 96.59%

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 99.07% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 98.04% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.92% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.68% 86.33%
CHEMBL2581 P07339 Cathepsin D 95.10% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.71% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.59% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.10% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.84% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.54% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.25% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.74% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.54% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 88.28% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 84.50% 92.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.32% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.96% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.66% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.48% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.97% 99.17%

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.
Trillium tschonoskii

Cross-Links

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PubChem 163036846
LOTUS LTS0266093
wikiData Q105168912