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4-[7-Hydroxy-2-[5-[5-[6-hydroxy-3,5-dimethyl-6-(2-phenylethylcarbamoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid

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 0a4c6528-c1c1-47e3-b903-9d2dbba748d7
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
IUPAC Name 4-[7-hydroxy-2-[5-[5-[6-hydroxy-3,5-dimethyl-6-(2-phenylethylcarbamoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H69NO12/c1-25-21-27(3)44(50,24-52-40(49)45-20-16-31-13-11-10-12-14-31)56-35(25)33-22-26(2)38(53-33)42(8)17-15-34(54-42)41(7)18-19-43(57-41)23-32(46)28(4)37(55-43)29(5)36(51-9)30(6)39(47)48/h10-14,25-30,32-38,46,50H,15-24H2,1-9H3,(H,45,49)(H,47,48)
InChI Key BMTPRPLWWXOKLI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H69NO12
Molecular Weight 804.00 g/mol
Exact Mass 803.48197664 g/mol
Topological Polar Surface Area (TPSA) 171.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.86
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[7-Hydroxy-2-[5-[5-[6-hydroxy-3,5-dimethyl-6-(2-phenylethylcarbamoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9178 91.78%
Caco-2 - 0.8660 86.60%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6390 63.90%
OATP2B1 inhibitior - 0.8671 86.71%
OATP1B1 inhibitior + 0.8733 87.33%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9190 91.90%
P-glycoprotein inhibitior + 0.7757 77.57%
P-glycoprotein substrate + 0.8708 87.08%
CYP3A4 substrate + 0.7424 74.24%
CYP2C9 substrate + 0.6032 60.32%
CYP2D6 substrate - 0.8540 85.40%
CYP3A4 inhibition + 0.6053 60.53%
CYP2C9 inhibition - 0.7660 76.60%
CYP2C19 inhibition - 0.7756 77.56%
CYP2D6 inhibition - 0.8160 81.60%
CYP1A2 inhibition - 0.8546 85.46%
CYP2C8 inhibition + 0.7781 77.81%
CYP inhibitory promiscuity - 0.7896 78.96%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5491 54.91%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9083 90.83%
Skin irritation - 0.7622 76.22%
Skin corrosion - 0.9390 93.90%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3733 37.33%
Micronuclear + 0.5400 54.00%
Hepatotoxicity + 0.5178 51.78%
skin sensitisation - 0.8847 88.47%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8456 84.56%
Acute Oral Toxicity (c) III 0.3959 39.59%
Estrogen receptor binding + 0.8051 80.51%
Androgen receptor binding + 0.7408 74.08%
Thyroid receptor binding + 0.5285 52.85%
Glucocorticoid receptor binding + 0.7834 78.34%
Aromatase binding + 0.6280 62.80%
PPAR gamma + 0.7998 79.98%
Honey bee toxicity - 0.6931 69.31%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.8935 89.35%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.67% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 98.71% 90.17%
CHEMBL2581 P07339 Cathepsin D 98.11% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 96.39% 85.31%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.99% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.92% 91.11%
CHEMBL1914 P06276 Butyrylcholinesterase 95.83% 95.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.49% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.58% 97.14%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 92.42% 94.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.40% 94.45%
CHEMBL5028 O14672 ADAM10 92.37% 97.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.61% 85.14%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.38% 94.62%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 91.29% 94.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.20% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.92% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.72% 97.09%
CHEMBL3437 Q16853 Amine oxidase, copper containing 88.64% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.77% 89.00%
CHEMBL6007 O75762 Transient receptor potential cation channel subfamily A member 1 85.44% 92.17%
CHEMBL340 P08684 Cytochrome P450 3A4 84.59% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.62% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.62% 96.00%
CHEMBL4208 P20618 Proteasome component C5 83.13% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 82.26% 94.73%
CHEMBL2996 Q05655 Protein kinase C delta 82.19% 97.79%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.70% 95.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.60% 98.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.02% 95.56%

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 3058898
LOTUS LTS0046361
wikiData Q105100880