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[2-[[9,13-dimethyl-17-oxo-14-(5-oxo-2H-furan-3-yl)-6-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]oxy]-5-hydroxy-4-methoxy-6-methyloxan-3-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 c4a3176d-4760-4630-b9b3-a11b3008f079
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name [2-[[9,13-dimethyl-17-oxo-14-(5-oxo-2H-furan-3-yl)-6-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]oxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC45C3CCC(C4=O)(C(CC5)C6=CC(=O)OC6)C)C)OC(=O)C)OC)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC45C3CCC(C4=O)(C(CC5)C6=CC(=O)OC6)C)C)OC(=O)C)OC)O
InChI InChI=1S/C32H46O9/c1-17-25(35)26(37-5)27(40-18(2)33)28(39-17)41-21-7-10-30(3)20(15-21)6-12-32-13-8-22(19-14-24(34)38-16-19)31(4,29(32)36)11-9-23(30)32/h14,17,20-23,25-28,35H,6-13,15-16H2,1-5H3
InChI Key IACWKTLZDGHUMH-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H46O9
Molecular Weight 574.70 g/mol
Exact Mass 574.31418304 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.89
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[[9,13-dimethyl-17-oxo-14-(5-oxo-2H-furan-3-yl)-6-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]oxy]-5-hydroxy-4-methoxy-6-methyloxan-3-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 + 0.9802 98.02%
Caco-2 - 0.8132 81.32%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.8510 85.10%
OATP2B1 inhibitior - 0.7170 71.70%
OATP1B1 inhibitior + 0.9086 90.86%
OATP1B3 inhibitior + 0.9492 94.92%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8812 88.12%
P-glycoprotein inhibitior + 0.7830 78.30%
P-glycoprotein substrate + 0.6344 63.44%
CYP3A4 substrate + 0.7084 70.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8965 89.65%
CYP3A4 inhibition - 0.8006 80.06%
CYP2C9 inhibition - 0.9294 92.94%
CYP2C19 inhibition - 0.9617 96.17%
CYP2D6 inhibition - 0.9590 95.90%
CYP1A2 inhibition - 0.8899 88.99%
CYP2C8 inhibition - 0.6535 65.35%
CYP inhibitory promiscuity - 0.9202 92.02%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5100 51.00%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9292 92.92%
Skin irritation - 0.5956 59.56%
Skin corrosion - 0.9319 93.19%
Ames mutagenesis - 0.5937 59.37%
Human Ether-a-go-go-Related Gene inhibition - 0.3920 39.20%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.7447 74.47%
skin sensitisation - 0.9085 90.85%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.6691 66.91%
Acute Oral Toxicity (c) I 0.7472 74.72%
Estrogen receptor binding + 0.7780 77.80%
Androgen receptor binding + 0.7260 72.60%
Thyroid receptor binding - 0.5655 56.55%
Glucocorticoid receptor binding + 0.7692 76.92%
Aromatase binding + 0.7265 72.65%
PPAR gamma + 0.6094 60.94%
Honey bee toxicity - 0.6070 60.70%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9726 97.26%

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 98.27% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.81% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.04% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.30% 100.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 92.70% 81.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.30% 96.77%
CHEMBL2581 P07339 Cathepsin D 91.27% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.33% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.07% 82.69%
CHEMBL3038469 P24941 CDK2/Cyclin A 89.53% 91.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.72% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.09% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.63% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.61% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.63% 97.36%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.24% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.15% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.88% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.76% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 84.03% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 83.00% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.20% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.74% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.19% 97.14%

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.
Cerbera manghas
Cerbera odollam

Cross-Links

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PubChem 72977257
LOTUS LTS0092076
wikiData Q105036030