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8-[6-[[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,17-trihydroxy-6-(hydroxymethyl)-14,18-dimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione

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 2db2d101-6178-4b59-a8c4-7a6686712adb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
IUPAC Name 8-[6-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,17-trihydroxy-6-(hydroxymethyl)-14,18-dimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
SMILES (Canonical) CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC6C(C(C(C(O6)COC7C(C(C(O7)CO)O)O)O)O)O)CO)O)(OC5)O)C)O
SMILES (Isomeric) CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC6C(C(C(C(O6)COC7C(C(C(O7)CO)O)O)O)O)O)CO)O)(OC5)O)C)O
InChI InChI=1S/C31H44O18/c1-9-3-12(34)24(41)29(2)11(9)4-15-30-8-45-31(43,28(29)30)23(40)10(5-32)16(30)22(25(42)48-15)49-27-21(39)19(37)18(36)14(47-27)7-44-26-20(38)17(35)13(6-33)46-26/h3,10-11,13-24,26-28,32-33,35-41,43H,4-8H2,1-2H3
InChI Key MJHXRQLAJKVDSF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H44O18
Molecular Weight 704.70 g/mol
Exact Mass 704.25276455 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP -4.70
Atomic LogP (AlogP) -5.60
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-[6-[[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,17-trihydroxy-6-(hydroxymethyl)-14,18-dimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6607 66.07%
Caco-2 - 0.8866 88.66%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7965 79.65%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8377 83.77%
OATP1B3 inhibitior + 0.9510 95.10%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.7988 79.88%
P-glycoprotein inhibitior + 0.6301 63.01%
P-glycoprotein substrate + 0.7612 76.12%
CYP3A4 substrate + 0.7169 71.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8862 88.62%
CYP3A4 inhibition - 0.9305 93.05%
CYP2C9 inhibition - 0.9019 90.19%
CYP2C19 inhibition - 0.8861 88.61%
CYP2D6 inhibition - 0.9430 94.30%
CYP1A2 inhibition - 0.9005 90.05%
CYP2C8 inhibition + 0.5217 52.17%
CYP inhibitory promiscuity - 0.8955 89.55%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6695 66.95%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9192 91.92%
Skin irritation - 0.6823 68.23%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.6518 65.18%
Human Ether-a-go-go-Related Gene inhibition + 0.6462 64.62%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.5842 58.42%
skin sensitisation - 0.8764 87.64%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.8022 80.22%
Acute Oral Toxicity (c) I 0.4999 49.99%
Estrogen receptor binding + 0.7516 75.16%
Androgen receptor binding + 0.6974 69.74%
Thyroid receptor binding - 0.5545 55.45%
Glucocorticoid receptor binding + 0.5399 53.99%
Aromatase binding + 0.6054 60.54%
PPAR gamma + 0.6431 64.31%
Honey bee toxicity - 0.6523 65.23%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6000 60.00%
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 98.74% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.99% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.46% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.26% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.20% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.58% 97.25%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.46% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.24% 100.00%
CHEMBL2581 P07339 Cathepsin D 88.24% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.89% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.27% 96.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.13% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.03% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 82.08% 92.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.98% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.69% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 80.58% 94.75%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.57% 92.32%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.56% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 80.56% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.55% 85.14%

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.
Quassia undulata

Cross-Links

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PubChem 163049028
LOTUS LTS0067799
wikiData Q105165430