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[(1S,2S,5R,6R,9R,10S,12S)-5-(furan-3-carbonyl)-6,9-dihydroxy-6,12-bis(2-methoxy-2-oxoethyl)-1,5,11,11-tetramethyl-13-oxo-10-tricyclo[7.3.1.02,7]tridec-7-enyl] (Z)-2-methylbut-2-enoate

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 f257a200-6d1d-485b-9ac0-7877d3bfd802
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [(1S,2S,5R,6R,9R,10S,12S)-5-(furan-3-carbonyl)-6,9-dihydroxy-6,12-bis(2-methoxy-2-oxoethyl)-1,5,11,11-tetramethyl-13-oxo-10-tricyclo[7.3.1.02,7]tridec-7-enyl] (Z)-2-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H42O11/c1-9-18(2)26(37)44-28-29(3,4)22(14-23(34)41-7)31(6)20-10-12-30(5,25(36)19-11-13-43-17-19)33(40,16-24(35)42-8)21(20)15-32(28,39)27(31)38/h9,11,13,15,17,20,22,28,39-40H,10,12,14,16H2,1-8H3/b18-9-/t20-,22-,28-,30-,31+,32-,33+/m0/s1
InChI Key WAYBSNDGZSTRBA-OVQCUWCCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H42O11
Molecular Weight 614.70 g/mol
Exact Mass 614.27271215 g/mol
Topological Polar Surface Area (TPSA) 167.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.52
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,5R,6R,9R,10S,12S)-5-(furan-3-carbonyl)-6,9-dihydroxy-6,12-bis(2-methoxy-2-oxoethyl)-1,5,11,11-tetramethyl-13-oxo-10-tricyclo[7.3.1.02,7]tridec-7-enyl] (Z)-2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9916 99.16%
Caco-2 - 0.7631 76.31%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7727 77.27%
OATP2B1 inhibitior - 0.5705 57.05%
OATP1B1 inhibitior + 0.7034 70.34%
OATP1B3 inhibitior + 0.8187 81.87%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6282 62.82%
BSEP inhibitior + 0.9765 97.65%
P-glycoprotein inhibitior + 0.8184 81.84%
P-glycoprotein substrate + 0.6190 61.90%
CYP3A4 substrate + 0.7135 71.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8934 89.34%
CYP3A4 inhibition + 0.8211 82.11%
CYP2C9 inhibition - 0.5594 55.94%
CYP2C19 inhibition - 0.6615 66.15%
CYP2D6 inhibition - 0.9066 90.66%
CYP1A2 inhibition - 0.5286 52.86%
CYP2C8 inhibition + 0.6928 69.28%
CYP inhibitory promiscuity - 0.7634 76.34%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4824 48.24%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.8833 88.33%
Skin irritation - 0.5201 52.01%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.6740 67.40%
Human Ether-a-go-go-Related Gene inhibition - 0.4864 48.64%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.6269 62.69%
skin sensitisation - 0.8605 86.05%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.4519 45.19%
Acute Oral Toxicity (c) I 0.6252 62.52%
Estrogen receptor binding + 0.7843 78.43%
Androgen receptor binding + 0.7507 75.07%
Thyroid receptor binding + 0.6381 63.81%
Glucocorticoid receptor binding + 0.7732 77.32%
Aromatase binding + 0.6908 69.08%
PPAR gamma + 0.7373 73.73%
Honey bee toxicity - 0.7372 73.72%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9960 99.60%

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 95.94% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.22% 96.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 93.68% 94.80%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.48% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.69% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 91.06% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.28% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.26% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.60% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.23% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.31% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.73% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 85.38% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.26% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.24% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.89% 95.71%
CHEMBL5028 O14672 ADAM10 83.51% 97.50%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.22% 80.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.12% 82.69%
CHEMBL226 P30542 Adenosine A1 receptor 83.02% 95.93%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.21% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.92% 93.00%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 81.60% 83.65%
CHEMBL4208 P20618 Proteasome component C5 80.48% 90.00%

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.
There are no matching plants.

Cross-Links

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PubChem 163076283
LOTUS LTS0223569
wikiData Q105300526