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[(1R,2S,5R,6R,10S,13S,14R,16S)-6-(furan-3-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] (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 8e3c5b30-d23d-4f7b-8216-18bafd0aea5c
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name [(1R,2S,5R,6R,10S,13S,14R,16S)-6-(furan-3-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] (2S)-2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC1C2C=C3C(CCC4(C3CC(=O)OC4C5=COC=C5)C)C(C2=O)(C(C1(C)C)CC(=O)OC)C
SMILES (Isomeric) CC[C@H](C)C(=O)O[C@@H]1[C@@H]2C=C3[C@H](CC[C@@]4([C@H]3CC(=O)O[C@H]4C5=COC=C5)C)[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C
InChI InChI=1S/C32H42O8/c1-8-17(2)29(36)40-28-20-13-19-21(32(6,26(20)35)23(30(28,3)4)15-24(33)37-7)9-11-31(5)22(19)14-25(34)39-27(31)18-10-12-38-16-18/h10,12-13,16-17,20-23,27-28H,8-9,11,14-15H2,1-7H3/t17-,20+,21-,22-,23-,27-,28+,31+,32+/m0/s1
InChI Key VJNCOPXREONOMO-LTNYHKAUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H42O8
Molecular Weight 554.70 g/mol
Exact Mass 554.28796829 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 5.61
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,5R,6R,10S,13S,14R,16S)-6-(furan-3-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] (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 + 0.9957 99.57%
Caco-2 - 0.7324 73.24%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7922 79.22%
OATP2B1 inhibitior - 0.7183 71.83%
OATP1B1 inhibitior - 0.4824 48.24%
OATP1B3 inhibitior + 0.9700 97.00%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9774 97.74%
P-glycoprotein inhibitior + 0.8291 82.91%
P-glycoprotein substrate + 0.6518 65.18%
CYP3A4 substrate + 0.7077 70.77%
CYP2C9 substrate - 0.5962 59.62%
CYP2D6 substrate - 0.8407 84.07%
CYP3A4 inhibition + 0.8444 84.44%
CYP2C9 inhibition - 0.7567 75.67%
CYP2C19 inhibition - 0.7324 73.24%
CYP2D6 inhibition - 0.9191 91.91%
CYP1A2 inhibition - 0.8381 83.81%
CYP2C8 inhibition + 0.7051 70.51%
CYP inhibitory promiscuity + 0.5282 52.82%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5297 52.97%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.8973 89.73%
Skin irritation - 0.6878 68.78%
Skin corrosion - 0.9295 92.95%
Ames mutagenesis - 0.6761 67.61%
Human Ether-a-go-go-Related Gene inhibition + 0.7361 73.61%
Micronuclear - 0.6600 66.00%
Hepatotoxicity + 0.5644 56.44%
skin sensitisation - 0.8386 83.86%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7403 74.03%
Acute Oral Toxicity (c) I 0.4389 43.89%
Estrogen receptor binding + 0.8154 81.54%
Androgen receptor binding + 0.7008 70.08%
Thyroid receptor binding + 0.5807 58.07%
Glucocorticoid receptor binding + 0.8293 82.93%
Aromatase binding + 0.6406 64.06%
PPAR gamma + 0.7437 74.37%
Honey bee toxicity - 0.7800 78.00%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.44% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.26% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.92% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 94.06% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 93.58% 90.17%
CHEMBL2581 P07339 Cathepsin D 92.69% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.83% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.71% 92.62%
CHEMBL299 P17252 Protein kinase C alpha 89.14% 98.03%
CHEMBL5255 O00206 Toll-like receptor 4 86.48% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.38% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.34% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.05% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.04% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.81% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.82% 92.88%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.51% 82.69%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.66% 95.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.72% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.49% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.10% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.06% 89.00%
CHEMBL5028 O14672 ADAM10 81.30% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.74% 100.00%

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.
Cipadessa baccifera

Cross-Links

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PubChem 163005992
LOTUS LTS0208507
wikiData Q105287378