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[10-Hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] 6-methylocta-2,4-dienoate

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 a0771705-998b-4b58-96de-c68329da8cb6
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name [10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] 6-methylocta-2,4-dienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H52O7/c1-10-21(2)13-11-12-14-31(38)42-29-15-18-36(9)28-20-27(37)23(4)26(19-25-32(39)22(3)24(5)41-33(25)40)35(28,8)17-16-30(36)43-34(29,6)7/h11-14,21,26-30,37,39H,4,10,15-20H2,1-3,5-9H3
InChI Key GLJUDWCQRLSFDX-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H52O7
Molecular Weight 596.80 g/mol
Exact Mass 596.37130399 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.89
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [10-Hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] 6-methylocta-2,4-dienoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9796 97.96%
Caco-2 - 0.7752 77.52%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7336 73.36%
OATP2B1 inhibitior - 0.8568 85.68%
OATP1B1 inhibitior + 0.7614 76.14%
OATP1B3 inhibitior - 0.4017 40.17%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9650 96.50%
P-glycoprotein inhibitior + 0.7880 78.80%
P-glycoprotein substrate + 0.6162 61.62%
CYP3A4 substrate + 0.7373 73.73%
CYP2C9 substrate + 0.6156 61.56%
CYP2D6 substrate - 0.8803 88.03%
CYP3A4 inhibition + 0.5910 59.10%
CYP2C9 inhibition - 0.5783 57.83%
CYP2C19 inhibition - 0.5111 51.11%
CYP2D6 inhibition - 0.9052 90.52%
CYP1A2 inhibition - 0.5711 57.11%
CYP2C8 inhibition + 0.7841 78.41%
CYP inhibitory promiscuity - 0.8476 84.76%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6768 67.68%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9274 92.74%
Skin irritation - 0.6389 63.89%
Skin corrosion - 0.9333 93.33%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7216 72.16%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5533 55.33%
skin sensitisation - 0.8154 81.54%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8570 85.70%
Acute Oral Toxicity (c) III 0.4173 41.73%
Estrogen receptor binding + 0.7868 78.68%
Androgen receptor binding + 0.7259 72.59%
Thyroid receptor binding + 0.5276 52.76%
Glucocorticoid receptor binding + 0.8016 80.16%
Aromatase binding + 0.7552 75.52%
PPAR gamma + 0.6895 68.95%
Honey bee toxicity - 0.6781 67.81%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5151 51.51%
Fish aquatic toxicity + 1.0000 100.00%

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 97.70% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.94% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.36% 89.00%
CHEMBL2581 P07339 Cathepsin D 94.32% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 93.51% 89.63%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.76% 95.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.95% 96.61%
CHEMBL1937 Q92769 Histone deacetylase 2 90.93% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.41% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.13% 96.95%
CHEMBL204 P00734 Thrombin 88.57% 96.01%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.38% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.20% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.73% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.66% 95.89%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.60% 89.34%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.11% 97.28%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.31% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.88% 98.75%
CHEMBL1871 P10275 Androgen Receptor 82.38% 96.43%
CHEMBL3401 O75469 Pregnane X receptor 82.15% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 82.03% 90.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.62% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.51% 96.90%
CHEMBL2996 Q05655 Protein kinase C delta 80.90% 97.79%
CHEMBL1977 P11473 Vitamin D receptor 80.44% 99.43%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.18% 96.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.04% 99.23%

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.
There are no matching plants.

Cross-Links

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PubChem 76168379
LOTUS LTS0177952
wikiData Q104167275