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3-[6-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,9,10,13-tetramethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one

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 068e0fb5-a452-4d71-a7e1-d73c6bbc4472
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name 3-[6-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,9,10,13-tetramethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one
SMILES (Canonical) CC1C(C(CC(O1)OC2CCC3(C(C2)(CCC45C3(CCC(C4=O)(C(CC5)C6=CC(=O)OC6)C)C)C)C)OC)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2CCC3(C(C2)(CCC45C3(CCC(C4=O)(C(CC5)C6=CC(=O)OC6)C)C)C)C)OC)OC7C(C(C(C(O7)CO)O)O)O
InChI InChI=1S/C38H58O12/c1-20-31(50-32-30(43)29(42)28(41)25(18-39)49-32)24(45-6)16-27(47-20)48-22-7-9-36(4)34(2,17-22)11-14-38-10-8-23(21-15-26(40)46-19-21)35(3,33(38)44)12-13-37(36,38)5/h15,20,22-25,27-32,39,41-43H,7-14,16-19H2,1-6H3
InChI Key ZZIDQAPRFSPBLH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H58O12
Molecular Weight 706.90 g/mol
Exact Mass 706.39282728 g/mol
Topological Polar Surface Area (TPSA) 170.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.95
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[6-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,9,10,13-tetramethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7590 75.90%
Caco-2 - 0.8599 85.99%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8357 83.57%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8853 88.53%
OATP1B3 inhibitior + 0.9425 94.25%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7249 72.49%
P-glycoprotein inhibitior + 0.7561 75.61%
P-glycoprotein substrate + 0.6926 69.26%
CYP3A4 substrate + 0.7096 70.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8899 88.99%
CYP3A4 inhibition - 0.9245 92.45%
CYP2C9 inhibition - 0.9026 90.26%
CYP2C19 inhibition - 0.9119 91.19%
CYP2D6 inhibition - 0.9487 94.87%
CYP1A2 inhibition - 0.9062 90.62%
CYP2C8 inhibition + 0.4766 47.66%
CYP inhibitory promiscuity - 0.9125 91.25%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5689 56.89%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9188 91.88%
Skin irritation - 0.6095 60.95%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7163 71.63%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6245 62.45%
skin sensitisation - 0.9237 92.37%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.6946 69.46%
Acute Oral Toxicity (c) I 0.7972 79.72%
Estrogen receptor binding + 0.7121 71.21%
Androgen receptor binding + 0.7631 76.31%
Thyroid receptor binding - 0.5934 59.34%
Glucocorticoid receptor binding + 0.7100 71.00%
Aromatase binding + 0.7143 71.43%
PPAR gamma + 0.6843 68.43%
Honey bee toxicity - 0.6165 61.65%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9536 95.36%

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 98.60% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.92% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.85% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.46% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.43% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.72% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 91.70% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.05% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 89.05% 95.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.20% 92.94%
CHEMBL2581 P07339 Cathepsin D 87.92% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.61% 94.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.30% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.17% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.39% 96.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.81% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.11% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.92% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.66% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.22% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.21% 94.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.15% 97.36%

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.
Periploca sepium

Cross-Links

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PubChem 162977573
LOTUS LTS0132741
wikiData Q105386826