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2'-Butan-2-yl-7,9-dihydroxy-15-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-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 551224f7-0f41-4144-acea-3c5aa4616b3a
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 2'-butan-2-yl-7,9-dihydroxy-15-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H62O10/c1-10-23(2)38-26(5)16-17-40(51-38)21-31-19-30(50-40)15-14-25(4)37(49-35-20-34(46-9)36(43)29(8)47-35)24(3)12-11-13-28(7)41(45)22-33(42)27(6)18-32(41)39(44)48-31/h11-14,16-18,23-24,26,29-38,42-43,45H,10,15,19-22H2,1-9H3
InChI Key FNONCEYEEZGWOE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H62O10
Molecular Weight 714.90 g/mol
Exact Mass 714.43429817 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 5.85
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2'-Butan-2-yl-7,9-dihydroxy-15-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-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 + 0.9468 94.68%
Caco-2 - 0.8486 84.86%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5337 53.37%
OATP2B1 inhibitior - 0.8640 86.40%
OATP1B1 inhibitior + 0.8570 85.70%
OATP1B3 inhibitior + 0.8322 83.22%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9641 96.41%
P-glycoprotein inhibitior + 0.7911 79.11%
P-glycoprotein substrate + 0.8702 87.02%
CYP3A4 substrate + 0.7295 72.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8929 89.29%
CYP3A4 inhibition - 0.9145 91.45%
CYP2C9 inhibition - 0.9140 91.40%
CYP2C19 inhibition - 0.8689 86.89%
CYP2D6 inhibition - 0.9405 94.05%
CYP1A2 inhibition - 0.9474 94.74%
CYP2C8 inhibition + 0.6592 65.92%
CYP inhibitory promiscuity - 0.9128 91.28%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6193 61.93%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9229 92.29%
Skin irritation - 0.6290 62.90%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis - 0.6170 61.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7437 74.37%
Micronuclear - 0.6441 64.41%
Hepatotoxicity + 0.7250 72.50%
skin sensitisation - 0.7870 78.70%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7852 78.52%
Acute Oral Toxicity (c) III 0.4325 43.25%
Estrogen receptor binding + 0.7968 79.68%
Androgen receptor binding + 0.7161 71.61%
Thyroid receptor binding - 0.4932 49.32%
Glucocorticoid receptor binding + 0.7589 75.89%
Aromatase binding + 0.5921 59.21%
PPAR gamma + 0.7197 71.97%
Honey bee toxicity + 0.7627 76.27%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8917 89.17%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.48% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.93% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.67% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.41% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.66% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.63% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.03% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.87% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.60% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.31% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.06% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.93% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 88.70% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.27% 94.00%
CHEMBL2581 P07339 Cathepsin D 87.29% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.22% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.85% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.37% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.32% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.27% 100.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 83.50% 86.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.42% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.48% 96.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.44% 98.75%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.44% 92.78%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.43% 96.61%
CHEMBL4208 P20618 Proteasome component C5 81.31% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.19% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.19% 96.90%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.64% 96.95%

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 85111694
LOTUS LTS0155375
wikiData Q104166568