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[6-[6-[2-[6-(7'-acetyl-7'-hydroxy-6'-methyl-7-pentanoyloxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,4'-6,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-6-yl)oxy-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy-4'-hydroxy-2',4,7a-trimethylspiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate

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 a41eb3a3-0ee3-41ba-9fd1-c15fbf568599
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [6-[6-[2-[6-(7'-acetyl-7'-hydroxy-6'-methyl-7-pentanoyloxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,4'-6,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-6-yl)oxy-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy-4'-hydroxy-2',4,7a-trimethylspiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate
SMILES (Canonical) CCCCC(=O)OC1C2C(COC1OC3C(C(C(C(O3)COC)OC4C(C(C(C(O4)C)OC)OC5CC6(C(C(O5)C)OC7(O6)CC(C(C(O7)C)OC8CC(C(C(O8)C)OC(=O)C9=C(C(=C(C(=C9OC)Cl)O)Cl)C)O)O)C)O)O)OC)OC1(O2)C2C(C(C(O1)C)(C(=O)C)O)OCO2
SMILES (Isomeric) CCCCC(=O)OC1C2C(COC1OC3C(C(C(C(O3)COC)OC4C(C(C(C(O4)C)OC)OC5CC6(C(C(O5)C)OC7(O6)CC(C(C(O7)C)OC8CC(C(C(O8)C)OC(=O)C9=C(C(=C(C(=C9OC)Cl)O)Cl)C)O)O)C)O)O)OC)OC1(O2)C2C(C(C(O1)C)(C(=O)C)O)OCO2
InChI InChI=1S/C62H90Cl2O32/c1-14-15-16-34(68)85-51-47-33(93-62(94-47)54-53(79-22-80-54)61(73,28(7)65)29(8)92-62)21-78-57(51)90-58-50(77-13)41(70)46(32(84-58)20-74-10)89-56-42(71)49(45(75-11)25(4)83-56)87-36-19-59(9)52(27(6)82-36)95-60(96-59)18-31(67)44(26(5)91-60)86-35-17-30(66)43(24(3)81-35)88-55(72)37-23(2)38(63)40(69)39(64)48(37)76-12/h24-27,29-33,35-36,41-47,49-54,56-58,66-67,69-71,73H,14-22H2,1-13H3
InChI Key GEGSVJSWEUOPLI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C62H90Cl2O32
Molecular Weight 1418.30 g/mol
Exact Mass 1416.4792261 g/mol
Topological Polar Surface Area (TPSA) 385.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.59
H-Bond Acceptor 32
H-Bond Donor 6
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[6-[2-[6-(7'-acetyl-7'-hydroxy-6'-methyl-7-pentanoyloxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,4'-6,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-6-yl)oxy-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy-4'-hydroxy-2',4,7a-trimethylspiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9804 98.04%
Caco-2 - 0.8589 85.89%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5840 58.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7894 78.94%
OATP1B3 inhibitior + 0.8733 87.33%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9430 94.30%
P-glycoprotein inhibitior + 0.7438 74.38%
P-glycoprotein substrate + 0.8433 84.33%
CYP3A4 substrate + 0.7649 76.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8639 86.39%
CYP3A4 inhibition - 0.5164 51.64%
CYP2C9 inhibition - 0.7284 72.84%
CYP2C19 inhibition - 0.7539 75.39%
CYP2D6 inhibition - 0.8596 85.96%
CYP1A2 inhibition - 0.7725 77.25%
CYP2C8 inhibition + 0.8517 85.17%
CYP inhibitory promiscuity - 0.6852 68.52%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7638 76.38%
Carcinogenicity (trinary) Non-required 0.4476 44.76%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.8970 89.70%
Skin irritation - 0.7443 74.43%
Skin corrosion - 0.9210 92.10%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7170 71.70%
Micronuclear - 0.6900 69.00%
Hepatotoxicity + 0.5050 50.50%
skin sensitisation - 0.8536 85.36%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.8231 82.31%
Acute Oral Toxicity (c) III 0.4725 47.25%
Estrogen receptor binding + 0.7289 72.89%
Androgen receptor binding + 0.7562 75.62%
Thyroid receptor binding + 0.6508 65.08%
Glucocorticoid receptor binding + 0.8056 80.56%
Aromatase binding + 0.7157 71.57%
PPAR gamma + 0.8081 80.81%
Honey bee toxicity - 0.6229 62.29%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9754 97.54%

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 99.91% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.41% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.61% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.03% 95.17%
CHEMBL340 P08684 Cytochrome P450 3A4 96.72% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 95.11% 98.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 94.85% 97.21%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.67% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.19% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.75% 93.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 92.33% 96.90%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.10% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.07% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 92.06% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.34% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.25% 97.14%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.51% 92.86%
CHEMBL1871 P10275 Androgen Receptor 90.18% 96.43%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.98% 92.62%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.98% 96.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.96% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.60% 99.17%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.44% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.18% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 88.47% 97.79%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.15% 96.21%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.92% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 87.78% 94.73%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.07% 91.24%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.86% 97.50%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 86.50% 92.29%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.69% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.55% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.55% 94.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 84.35% 95.64%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.81% 91.81%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.49% 100.00%
CHEMBL2474 P53582 Methionine aminopeptidase 1 82.79% 97.09%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.54% 85.00%
CHEMBL4374 Q9Y5X4 Photoreceptor-specific nuclear receptor 81.67% 85.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.80% 91.07%
CHEMBL1993 P26358 DNA (cytosine-5)-methyltransferase 1 80.52% 95.44%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162955537
LOTUS LTS0273048
wikiData Q105007161