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[(1R,2S,5R,6R,10S,13S,14R,16S)-6-(furan-3-yl)-16-[(1R)-1-hydroxy-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] 2-methylprop-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 86220ee0-3ee0-4bec-99d9-b4fc3c051e2d
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name [(1R,2S,5R,6R,10S,13S,14R,16S)-6-(furan-3-yl)-16-[(1R)-1-hydroxy-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] 2-methylprop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H38O9/c1-15(2)27(35)40-26-18-12-17-19(31(6,24(18)34)23(29(26,3)4)22(33)28(36)37-7)8-10-30(5)20(17)13-21(32)39-25(30)16-9-11-38-14-16/h9,11-12,14,18-20,22-23,25-26,33H,1,8,10,13H2,2-7H3/t18-,19+,20+,22-,23+,25+,26-,30-,31-/m1/s1
InChI Key VQIHLSVRJTYSPL-IUFUNHPJSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C31H38O9
Molecular Weight 554.60 g/mol
Exact Mass 554.25158279 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 4.11
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 [(1R,2S,5R,6R,10S,13S,14R,16S)-6-(furan-3-yl)-16-[(1R)-1-hydroxy-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] 2-methylprop-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 + 0.9867 98.67%
Caco-2 - 0.7864 78.64%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7792 77.92%
OATP2B1 inhibitior - 0.7152 71.52%
OATP1B1 inhibitior - 0.4742 47.42%
OATP1B3 inhibitior - 0.5943 59.43%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8533 85.33%
P-glycoprotein inhibitior + 0.7704 77.04%
P-glycoprotein substrate + 0.6361 63.61%
CYP3A4 substrate + 0.7253 72.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8646 86.46%
CYP3A4 inhibition + 0.8605 86.05%
CYP2C9 inhibition - 0.8055 80.55%
CYP2C19 inhibition - 0.8413 84.13%
CYP2D6 inhibition - 0.9274 92.74%
CYP1A2 inhibition - 0.7506 75.06%
CYP2C8 inhibition + 0.6546 65.46%
CYP inhibitory promiscuity - 0.8751 87.51%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4590 45.90%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.8857 88.57%
Skin irritation - 0.6329 63.29%
Skin corrosion - 0.9189 91.89%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4150 41.50%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.5072 50.72%
skin sensitisation - 0.8305 83.05%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.4618 46.18%
Acute Oral Toxicity (c) I 0.5588 55.88%
Estrogen receptor binding + 0.8017 80.17%
Androgen receptor binding + 0.6909 69.09%
Thyroid receptor binding + 0.6181 61.81%
Glucocorticoid receptor binding + 0.8022 80.22%
Aromatase binding + 0.6489 64.89%
PPAR gamma + 0.7772 77.72%
Honey bee toxicity - 0.7155 71.55%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9968 99.68%

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 99.39% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.66% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.29% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.16% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.14% 85.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.97% 92.88%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.74% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.81% 97.09%
CHEMBL2581 P07339 Cathepsin D 88.80% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.58% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.12% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.41% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 85.86% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.58% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.40% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.75% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.61% 93.03%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.31% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 83.21% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.01% 92.62%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 82.93% 80.96%
CHEMBL5255 O00206 Toll-like receptor 4 82.15% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.62% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 81.04% 91.49%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.98% 97.14%
CHEMBL5028 O14672 ADAM10 80.67% 97.50%

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.
Swietenia mahagoni

Cross-Links

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PubChem 23259002
LOTUS LTS0242949
wikiData Q105291257