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[(1S,2S,5R,6R,10S,13R,14R,16S)-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (E)-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 15012909-91ae-43e9-8583-a442bc3e3326
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name [(1S,2S,5R,6R,10S,13R,14R,16S)-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (E)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C2C=C3C(CCC4(C3CC(=O)OC4C5=CC(OC5=O)O)C)C(C2=O)(C(C1(C)C)CC(=O)OC)C
SMILES (Isomeric) C/C=C(\C)/C(=O)O[C@@H]1[C@H]2C=C3[C@H](CC[C@@]4([C@H]3CC(=O)O[C@H]4C5=CC(OC5=O)O)C)[C@](C2=O)([C@H](C1(C)C)CC(=O)OC)C
InChI InChI=1S/C32H40O10/c1-8-15(2)28(37)42-26-17-11-16-19(32(6,25(17)36)21(30(26,3)4)14-22(33)39-7)9-10-31(5)20(16)13-24(35)40-27(31)18-12-23(34)41-29(18)38/h8,11-12,17,19-21,23,26-27,34H,9-10,13-14H2,1-7H3/b15-8+/t17-,19-,20-,21-,23?,26+,27-,31+,32-/m0/s1
InChI Key SRKFIGKYKHKVIX-LKBOGZEWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H40O10
Molecular Weight 584.70 g/mol
Exact Mass 584.26214747 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.36
H-Bond Acceptor 10
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 [(1S,2S,5R,6R,10S,13R,14R,16S)-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (E)-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 + 0.9877 98.77%
Caco-2 - 0.7744 77.44%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8398 83.98%
OATP2B1 inhibitior - 0.5747 57.47%
OATP1B1 inhibitior - 0.3185 31.85%
OATP1B3 inhibitior + 0.8145 81.45%
MATE1 inhibitior - 0.6000 60.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9659 96.59%
P-glycoprotein inhibitior + 0.8130 81.30%
P-glycoprotein substrate + 0.6020 60.20%
CYP3A4 substrate + 0.7224 72.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8901 89.01%
CYP3A4 inhibition - 0.5402 54.02%
CYP2C9 inhibition - 0.8229 82.29%
CYP2C19 inhibition - 0.9257 92.57%
CYP2D6 inhibition - 0.9538 95.38%
CYP1A2 inhibition - 0.8817 88.17%
CYP2C8 inhibition + 0.5846 58.46%
CYP inhibitory promiscuity - 0.8519 85.19%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5047 50.47%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9118 91.18%
Skin irritation - 0.5930 59.30%
Skin corrosion - 0.9169 91.69%
Ames mutagenesis - 0.6237 62.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4159 41.59%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.5324 53.24%
skin sensitisation - 0.8408 84.08%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.6257 62.57%
Acute Oral Toxicity (c) I 0.6385 63.85%
Estrogen receptor binding + 0.8317 83.17%
Androgen receptor binding + 0.6820 68.20%
Thyroid receptor binding + 0.5553 55.53%
Glucocorticoid receptor binding + 0.8028 80.28%
Aromatase binding + 0.6175 61.75%
PPAR gamma + 0.7308 73.08%
Honey bee toxicity - 0.6475 64.75%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9885 98.85%

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 99.19% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.84% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.32% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.18% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 90.50% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.01% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.24% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.72% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.00% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.79% 99.23%
CHEMBL5028 O14672 ADAM10 84.91% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.08% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.60% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.51% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.47% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.66% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.52% 93.00%
CHEMBL299 P17252 Protein kinase C alpha 82.23% 98.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.79% 94.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.21% 91.07%
CHEMBL2996 Q05655 Protein kinase C delta 81.05% 97.79%
CHEMBL5255 O00206 Toll-like receptor 4 80.55% 92.50%

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 granatum

Cross-Links

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PubChem 102511795
LOTUS LTS0156282
wikiData Q104401167