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5-Butoxy-15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one

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 161ed8b0-6190-46e9-bd85-efa5360a7ab0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > 5,6-epoxysteroids
IUPAC Name 5-butoxy-15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one
SMILES (Canonical) CCCCOC1CC(=O)C2(C3CCC4=C(C3CC5C2(C1O)O5)CC(C4(C)C(C)C6CC(=C(C(=O)O6)C)C)O)C
SMILES (Isomeric) CCCCOC1CC(=O)C2(C3CCC4=C(C3CC5C2(C1O)O5)CC(C4(C)C(C)C6CC(=C(C(=O)O6)C)C)O)C
InChI InChI=1S/C32H46O7/c1-7-8-11-37-24-15-26(34)31(6)22-10-9-21-19(20(22)14-27-32(31,39-27)28(24)35)13-25(33)30(21,5)18(4)23-12-16(2)17(3)29(36)38-23/h18,20,22-25,27-28,33,35H,7-15H2,1-6H3
InChI Key SYRCIRAMMABDCZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H46O7
Molecular Weight 542.70 g/mol
Exact Mass 542.32435380 g/mol
Topological Polar Surface Area (TPSA) 106.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 4.43
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-Butoxy-15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9764 97.64%
Caco-2 - 0.7153 71.53%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8007 80.07%
OATP2B1 inhibitior - 0.7119 71.19%
OATP1B1 inhibitior + 0.8347 83.47%
OATP1B3 inhibitior + 0.9434 94.34%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6641 66.41%
BSEP inhibitior + 0.8197 81.97%
P-glycoprotein inhibitior + 0.7013 70.13%
P-glycoprotein substrate + 0.6628 66.28%
CYP3A4 substrate + 0.7304 73.04%
CYP2C9 substrate - 0.8303 83.03%
CYP2D6 substrate - 0.8894 88.94%
CYP3A4 inhibition - 0.6271 62.71%
CYP2C9 inhibition - 0.7490 74.90%
CYP2C19 inhibition - 0.8915 89.15%
CYP2D6 inhibition - 0.9382 93.82%
CYP1A2 inhibition - 0.8623 86.23%
CYP2C8 inhibition + 0.7283 72.83%
CYP inhibitory promiscuity - 0.8937 89.37%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5672 56.72%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9294 92.94%
Skin irritation + 0.5933 59.33%
Skin corrosion - 0.9345 93.45%
Ames mutagenesis - 0.6154 61.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5312 53.12%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.5782 57.82%
skin sensitisation - 0.9037 90.37%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.8947 89.47%
Acute Oral Toxicity (c) III 0.3815 38.15%
Estrogen receptor binding + 0.7390 73.90%
Androgen receptor binding + 0.7508 75.08%
Thyroid receptor binding - 0.5823 58.23%
Glucocorticoid receptor binding + 0.7184 71.84%
Aromatase binding + 0.6741 67.41%
PPAR gamma + 0.5463 54.63%
Honey bee toxicity - 0.7863 78.63%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6348 63.48%
Fish aquatic toxicity + 0.9877 98.77%

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
CHEMBL3137262 O60341 LSD1/CoREST complex 95.62% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.15% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.45% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.79% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 93.37% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.31% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.38% 99.23%
CHEMBL2581 P07339 Cathepsin D 92.21% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 91.89% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.19% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 91.10% 95.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.26% 99.17%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 88.68% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.42% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.11% 95.89%
CHEMBL1907 P15144 Aminopeptidase N 86.63% 93.31%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.55% 96.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.17% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.23% 95.89%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 83.75% 80.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.68% 90.71%
CHEMBL1902 P62942 FK506-binding protein 1A 82.77% 97.05%
CHEMBL299 P17252 Protein kinase C alpha 82.46% 98.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.13% 96.47%
CHEMBL1937 Q92769 Histone deacetylase 2 81.94% 94.75%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.82% 97.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.15% 92.62%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.52% 97.21%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.38% 85.14%

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.
Tubocapsicum anomalum

Cross-Links

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PubChem 73306747
LOTUS LTS0064670
wikiData Q105263736