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methyl 2-[(3R,4S)-4-[(1R,3R,4R,7S,8S,10R)-8-(furan-3-yl)-10-hydroxy-3,7-dimethyl-2-oxatricyclo[5.3.0.01,3]decan-4-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate

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 b7185302-7cf3-4437-ae0e-96aa8c6ec363
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name methyl 2-[(3R,4S)-4-[(1R,3R,4R,7S,8S,10R)-8-(furan-3-yl)-10-hydroxy-3,7-dimethyl-2-oxatricyclo[5.3.0.01,3]decan-4-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate
SMILES (Canonical) CC1(C(C(C=CC(=O)O1)(C)C2CCC3(C(CC(C34C2(O4)C)O)C5=COC=C5)C)CC(=O)OC)C
SMILES (Isomeric) C[C@@]12CC[C@@H]([C@@]3([C@]1(O3)[C@@H](C[C@H]2C4=COC=C4)O)C)[C@]5(C=CC(=O)OC([C@@H]5CC(=O)OC)(C)C)C
InChI InChI=1S/C27H36O7/c1-23(2)19(14-22(30)31-6)24(3,10-8-21(29)33-23)18-7-11-25(4)17(16-9-12-32-15-16)13-20(28)27(25)26(18,5)34-27/h8-10,12,15,17-20,28H,7,11,13-14H2,1-6H3/t17-,18+,19-,20+,24+,25-,26+,27-/m0/s1
InChI Key VJASMSZGDVKDJA-NTILBKLCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H36O7
Molecular Weight 472.60 g/mol
Exact Mass 472.24610348 g/mol
Topological Polar Surface Area (TPSA) 98.50 Ų
XlogP 3.20
Atomic LogP (AlogP) 4.15
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 2-[(3R,4S)-4-[(1R,3R,4R,7S,8S,10R)-8-(furan-3-yl)-10-hydroxy-3,7-dimethyl-2-oxatricyclo[5.3.0.01,3]decan-4-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9763 97.63%
Caco-2 - 0.6006 60.06%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7117 71.17%
OATP2B1 inhibitior - 0.8619 86.19%
OATP1B1 inhibitior - 0.5074 50.74%
OATP1B3 inhibitior - 0.2864 28.64%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9560 95.60%
P-glycoprotein inhibitior + 0.6614 66.14%
P-glycoprotein substrate + 0.5854 58.54%
CYP3A4 substrate + 0.7071 70.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8723 87.23%
CYP3A4 inhibition + 0.8090 80.90%
CYP2C9 inhibition - 0.6752 67.52%
CYP2C19 inhibition - 0.7462 74.62%
CYP2D6 inhibition - 0.9340 93.40%
CYP1A2 inhibition - 0.7875 78.75%
CYP2C8 inhibition + 0.6947 69.47%
CYP inhibitory promiscuity - 0.8953 89.53%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.4992 49.92%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9230 92.30%
Skin irritation - 0.6508 65.08%
Skin corrosion - 0.9197 91.97%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6956 69.56%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.5676 56.76%
skin sensitisation - 0.8390 83.90%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6812 68.12%
Acute Oral Toxicity (c) I 0.4199 41.99%
Estrogen receptor binding + 0.8499 84.99%
Androgen receptor binding + 0.7348 73.48%
Thyroid receptor binding + 0.6675 66.75%
Glucocorticoid receptor binding + 0.8800 88.00%
Aromatase binding + 0.7771 77.71%
PPAR gamma + 0.6249 62.49%
Honey bee toxicity - 0.8292 82.92%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9881 98.81%

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 96.21% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.06% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.76% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 94.13% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.03% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.00% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.90% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.43% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.76% 94.00%
CHEMBL5028 O14672 ADAM10 84.99% 97.50%
CHEMBL332 P03956 Matrix metalloproteinase-1 84.99% 94.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.55% 91.24%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 82.19% 81.11%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.94% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.88% 89.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.80% 97.28%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.67% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.58% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.16% 97.14%
CHEMBL4208 P20618 Proteasome component C5 80.72% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.53% 91.19%

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.
Toona ciliata

Cross-Links

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PubChem 163068255
LOTUS LTS0009183
wikiData Q105287131