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[6-[6-[2-[6-[7'-acetyl-7'-hydroxy-6'-methyl-7-(2-methylpropanoyloxy)spiro[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-chloro-4,6-dihydroxy-2-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 0e832ebe-ae87-4ba0-9756-985d50c2ed8a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [6-[6-[2-[6-[7'-acetyl-7'-hydroxy-6'-methyl-7-(2-methylpropanoyloxy)spiro[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-chloro-4,6-dihydroxy-2-methylbenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C60H87ClO32/c1-21(2)52(69)85-48-45-34(90-60(91-45)51-50(76-20-77-51)59(71,27(8)62)28(9)89-60)19-75-55(48)87-56-47(74-13)39(67)44(33(81-56)18-72-11)86-54-40(68)46(43(73-12)24(5)80-54)83-36-17-57(10)49(26(7)79-36)92-58(93-57)16-32(66)42(25(6)88-58)82-35-15-31(65)41(23(4)78-35)84-53(70)37-22(3)38(61)30(64)14-29(37)63/h14,21,23-26,28,31-36,39-51,54-56,63-68,71H,15-20H2,1-13H3
InChI Key NXJDXRIKJQJGRT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H87ClO32
Molecular Weight 1355.80 g/mol
Exact Mass 1354.4868983 g/mol
Topological Polar Surface Area (TPSA) 396.00 Ų
XlogP 0.20
Atomic LogP (AlogP) 0.10
H-Bond Acceptor 32
H-Bond Donor 7
Rotatable Bonds 17

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-(2-methylpropanoyloxy)spiro[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-chloro-4,6-dihydroxy-2-methylbenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9315 93.15%
Caco-2 - 0.8602 86.02%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5497 54.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7993 79.93%
OATP1B3 inhibitior + 0.9118 91.18%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9492 94.92%
P-glycoprotein inhibitior + 0.7434 74.34%
P-glycoprotein substrate + 0.8311 83.11%
CYP3A4 substrate + 0.7624 76.24%
CYP2C9 substrate - 0.8091 80.91%
CYP2D6 substrate - 0.8748 87.48%
CYP3A4 inhibition + 0.5969 59.69%
CYP2C9 inhibition - 0.6996 69.96%
CYP2C19 inhibition - 0.6946 69.46%
CYP2D6 inhibition - 0.8213 82.13%
CYP1A2 inhibition - 0.7699 76.99%
CYP2C8 inhibition + 0.8339 83.39%
CYP inhibitory promiscuity + 0.5070 50.70%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8038 80.38%
Carcinogenicity (trinary) Non-required 0.4122 41.22%
Eye corrosion - 0.9839 98.39%
Eye irritation - 0.8975 89.75%
Skin irritation - 0.7809 78.09%
Skin corrosion - 0.9192 91.92%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7318 73.18%
Micronuclear - 0.5800 58.00%
Hepatotoxicity + 0.5300 53.00%
skin sensitisation - 0.8128 81.28%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7991 79.91%
Acute Oral Toxicity (c) III 0.5059 50.59%
Estrogen receptor binding + 0.7490 74.90%
Androgen receptor binding + 0.7604 76.04%
Thyroid receptor binding + 0.6416 64.16%
Glucocorticoid receptor binding + 0.7852 78.52%
Aromatase binding + 0.7023 70.23%
PPAR gamma + 0.8149 81.49%
Honey bee toxicity - 0.6115 61.15%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9631 96.31%

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 99.92% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.29% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.86% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.27% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 94.37% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 94.30% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.19% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.06% 97.14%
CHEMBL2581 P07339 Cathepsin D 91.35% 98.95%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 91.22% 92.67%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.92% 96.90%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.90% 97.09%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.65% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.70% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.68% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.13% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.99% 96.00%
CHEMBL4208 P20618 Proteasome component C5 87.96% 90.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.84% 96.77%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.45% 97.21%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.42% 92.62%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 86.82% 92.29%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.64% 97.25%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.45% 91.07%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 85.25% 92.50%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.22% 85.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.84% 96.95%
CHEMBL1914 P06276 Butyrylcholinesterase 83.65% 95.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.33% 96.61%
CHEMBL2996 Q05655 Protein kinase C delta 82.73% 97.79%
CHEMBL226 P30542 Adenosine A1 receptor 82.04% 95.93%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.86% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.47% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.45% 95.56%

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 163055578
LOTUS LTS0120346
wikiData Q105187206