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[(1S,2R,5S,6S,13S,14R,17R,18S)-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-17-yl] (2S)-2-methylbutanoate

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 c86b2005-af20-411c-bd85-4791073fa517
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [(1S,2R,5S,6S,13S,14R,17R,18S)-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-17-yl] (2S)-2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC12CC3(C(C1(C4CCC5(C(OC(=O)CC5=C4C(=O)C2(C3OC(=O)C(C)C)O)C6=COC=C6)C)C)CC(=O)OC)C
SMILES (Isomeric) CC[C@H](C)C(=O)O[C@]12CC3([C@@H]([C@]1([C@H]4CC[C@@]5([C@H](OC(=O)CC5=C4C(=O)[C@@]2([C@@H]3OC(=O)C(C)C)O)C6=COC=C6)C)C)CC(=O)OC)C
InChI InChI=1S/C36H46O11/c1-9-19(4)30(41)47-35-17-33(6)23(15-24(37)43-8)34(35,7)21-10-12-32(5)22(14-25(38)45-28(32)20-11-13-44-16-20)26(21)27(39)36(35,42)31(33)46-29(40)18(2)3/h11,13,16,18-19,21,23,28,31,42H,9-10,12,14-15,17H2,1-8H3/t19-,21-,23-,28+,31+,32-,33?,34+,35+,36-/m0/s1
InChI Key NYTWFVRFIOOMLM-WJHJQCJRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H46O11
Molecular Weight 654.70 g/mol
Exact Mass 654.30401228 g/mol
Topological Polar Surface Area (TPSA) 156.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.80
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,5S,6S,13S,14R,17R,18S)-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-17-yl] (2S)-2-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9924 99.24%
Caco-2 - 0.8034 80.34%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8229 82.29%
OATP2B1 inhibitior - 0.7178 71.78%
OATP1B1 inhibitior - 0.4092 40.92%
OATP1B3 inhibitior - 0.5953 59.53%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9574 95.74%
P-glycoprotein inhibitior + 0.7852 78.52%
P-glycoprotein substrate + 0.6886 68.86%
CYP3A4 substrate + 0.7023 70.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8959 89.59%
CYP3A4 inhibition + 0.8040 80.40%
CYP2C9 inhibition - 0.6748 67.48%
CYP2C19 inhibition - 0.7285 72.85%
CYP2D6 inhibition - 0.9119 91.19%
CYP1A2 inhibition - 0.7821 78.21%
CYP2C8 inhibition + 0.7493 74.93%
CYP inhibitory promiscuity - 0.6081 60.81%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4909 49.09%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.8876 88.76%
Skin irritation - 0.6118 61.18%
Skin corrosion - 0.9316 93.16%
Ames mutagenesis - 0.6770 67.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6722 67.22%
Micronuclear - 0.6600 66.00%
Hepatotoxicity + 0.5685 56.85%
skin sensitisation - 0.8705 87.05%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7821 78.21%
Acute Oral Toxicity (c) I 0.5636 56.36%
Estrogen receptor binding + 0.8071 80.71%
Androgen receptor binding + 0.7610 76.10%
Thyroid receptor binding + 0.6047 60.47%
Glucocorticoid receptor binding + 0.8216 82.16%
Aromatase binding + 0.7183 71.83%
PPAR gamma + 0.7985 79.85%
Honey bee toxicity - 0.7726 77.26%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9967 99.67%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.43% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.43% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.61% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.95% 90.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.46% 92.88%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.24% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.10% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.40% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.75% 96.38%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 89.67% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.06% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.15% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.28% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.00% 85.14%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.62% 91.24%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.41% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.44% 100.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 84.20% 91.38%
CHEMBL5255 O00206 Toll-like receptor 4 83.91% 92.50%
CHEMBL255 P29275 Adenosine A2b receptor 83.80% 98.59%
CHEMBL5028 O14672 ADAM10 83.63% 97.50%
CHEMBL4208 P20618 Proteasome component C5 82.97% 90.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.59% 94.80%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.40% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.04% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.76% 100.00%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 80.17% 97.25%

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.
Xylocarpus moluccensis

Cross-Links

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PubChem 102418508
LOTUS LTS0248566
wikiData Q105187683