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[9-(Furan-3-yl)-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7-oxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 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 1627c35c-623d-4074-94af-cacace2a56b7
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name [9-(furan-3-yl)-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7-oxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H42O9/c1-8-16(2)27(35)40-25-18-14-31(6,23(29(25,3)4)22(34)28(36)37-7)19-9-11-30(5)20(32(19)26(18)41-32)13-21(33)39-24(30)17-10-12-38-15-17/h8,10,12,15,18-20,22-26,34H,9,11,13-14H2,1-7H3
InChI Key ZEFKBECROIVRLZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H42O9
Molecular Weight 570.70 g/mol
Exact Mass 570.28288291 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.53
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 [9-(Furan-3-yl)-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7-oxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 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 + 0.9741 97.41%
Caco-2 - 0.7508 75.08%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7805 78.05%
OATP2B1 inhibitior - 0.7207 72.07%
OATP1B1 inhibitior - 0.3227 32.27%
OATP1B3 inhibitior + 0.8572 85.72%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9505 95.05%
P-glycoprotein inhibitior + 0.7951 79.51%
P-glycoprotein substrate + 0.5864 58.64%
CYP3A4 substrate + 0.7282 72.82%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8790 87.90%
CYP3A4 inhibition + 0.7523 75.23%
CYP2C9 inhibition - 0.7461 74.61%
CYP2C19 inhibition - 0.7542 75.42%
CYP2D6 inhibition - 0.9155 91.55%
CYP1A2 inhibition - 0.6869 68.69%
CYP2C8 inhibition + 0.7165 71.65%
CYP inhibitory promiscuity - 0.8327 83.27%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4988 49.88%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.8870 88.70%
Skin irritation - 0.6631 66.31%
Skin corrosion - 0.9215 92.15%
Ames mutagenesis - 0.6778 67.78%
Human Ether-a-go-go-Related Gene inhibition + 0.8300 83.00%
Micronuclear - 0.5500 55.00%
Hepatotoxicity - 0.6073 60.73%
skin sensitisation - 0.8288 82.88%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.4758 47.58%
Acute Oral Toxicity (c) I 0.5425 54.25%
Estrogen receptor binding + 0.8163 81.63%
Androgen receptor binding + 0.7407 74.07%
Thyroid receptor binding + 0.6223 62.23%
Glucocorticoid receptor binding + 0.8116 81.16%
Aromatase binding + 0.6936 69.36%
PPAR gamma + 0.7485 74.85%
Honey bee toxicity - 0.6441 64.41%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9941 99.41%

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 98.89% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.58% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.57% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.04% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.19% 89.00%
CHEMBL2581 P07339 Cathepsin D 89.44% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.05% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.88% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.07% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.57% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.24% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 86.16% 91.19%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.93% 91.24%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.47% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.17% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.67% 92.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.84% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.25% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.23% 92.88%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.12% 100.00%
CHEMBL301 P24941 Cyclin-dependent kinase 2 83.09% 91.23%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.45% 83.10%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.86% 91.07%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.29% 82.69%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.22% 94.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.98% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 80.55% 97.79%

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 macrophylla

Cross-Links

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PubChem 163028960
LOTUS LTS0147777
wikiData Q105373179