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12E,15R-5-hydroxy-3-methoxy-16-methyl-8,9,10,11,14,15-hexahydro-1H-benzo[c][1]oxacyclodocecin-1-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 84ef0641-2250-45a1-8f41-46769dad0d2f
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (4R,6E)-14-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H22O4/c1-12-8-6-4-3-5-7-9-13-10-14(18)11-15(20-2)16(13)17(19)21-12/h4,6,10-12,18H,3,5,7-9H2,1-2H3/b6-4+/t12-/m1/s1
InChI Key MRKJWGWVFJOTLX-FVOPLDGLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C17H22O4
Molecular Weight 290.40 g/mol
Exact Mass 290.15180918 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.62
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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(4R,6E)-14-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-2-one
(4R,6E)-14-hydroxy-16-methoxy-4-methyl-3-oxabicyclo(10.4.0)hexadeca-1(12),6,13,15-tetraen-2-one
12E,15R-5-hydroxy-3-methoxy-16-methyl-8,9,10,11,14,15-hexahydro-1H-benzo(c)(1)oxacyclodocecin-1-one
RefChem:78342
CHEBI:220142

2D Structure

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2D Structure of 12E,15R-5-hydroxy-3-methoxy-16-methyl-8,9,10,11,14,15-hexahydro-1H-benzo[c][1]oxacyclodocecin-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9826 98.26%
Caco-2 + 0.8808 88.08%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5830 58.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8924 89.24%
OATP1B3 inhibitior + 0.9626 96.26%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.7436 74.36%
P-glycoprotein inhibitior - 0.7689 76.89%
P-glycoprotein substrate - 0.9138 91.38%
CYP3A4 substrate + 0.5650 56.50%
CYP2C9 substrate - 0.5796 57.96%
CYP2D6 substrate - 0.8191 81.91%
CYP3A4 inhibition - 0.5532 55.32%
CYP2C9 inhibition - 0.8792 87.92%
CYP2C19 inhibition - 0.5926 59.26%
CYP2D6 inhibition - 0.8640 86.40%
CYP1A2 inhibition + 0.7436 74.36%
CYP2C8 inhibition - 0.5683 56.83%
CYP inhibitory promiscuity - 0.8143 81.43%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8455 84.55%
Carcinogenicity (trinary) Non-required 0.6628 66.28%
Eye corrosion - 0.9499 94.99%
Eye irritation - 0.8175 81.75%
Skin irritation - 0.7666 76.66%
Skin corrosion - 0.9738 97.38%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6672 66.72%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5072 50.72%
skin sensitisation - 0.7584 75.84%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6574 65.74%
Acute Oral Toxicity (c) II 0.3599 35.99%
Estrogen receptor binding + 0.6526 65.26%
Androgen receptor binding + 0.6275 62.75%
Thyroid receptor binding - 0.5366 53.66%
Glucocorticoid receptor binding + 0.6451 64.51%
Aromatase binding - 0.5761 57.61%
PPAR gamma + 0.7057 70.57%
Honey bee toxicity - 0.8681 86.81%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5651 56.51%
Fish aquatic toxicity + 0.9638 96.38%

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 98.42% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.45% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 95.52% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.03% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.93% 94.00%
CHEMBL2581 P07339 Cathepsin D 88.85% 98.95%
CHEMBL4208 P20618 Proteasome component C5 88.36% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.97% 94.45%
CHEMBL2535 P11166 Glucose transporter 87.48% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.72% 91.07%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.23% 93.99%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.02% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.84% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.67% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.89% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.51% 91.19%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 83.43% 94.03%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 83.18% 82.67%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.96% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.95% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.35% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.09% 96.21%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.58% 95.50%
CHEMBL4530 P00488 Coagulation factor XIII 80.46% 96.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139591595
LOTUS LTS0030324
wikiData Q105170653