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4-[7-Hydroxy-2-[5-[5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoic 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 1e894d45-779f-4ef5-8654-93a18dce83dd
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids
IUPAC Name 4-[7-hydroxy-2-[5-[5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H62O12/c1-10-28(40)45-30(24(7)33(41)42)23(6)31-22(5)25(39)17-36(47-31)14-13-34(8,49-36)27-11-12-35(9,46-27)32-20(3)16-26(44-32)29-19(2)15-21(4)37(43,18-38)48-29/h19-27,29-32,38-39,43H,10-18H2,1-9H3,(H,41,42)
InChI Key ZNBNBTIDJSKEAM-UHFFFAOYSA-N
Popularity 13 references in papers

Physical and Chemical Properties

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Molecular Formula C37H62O12
Molecular Weight 698.90 g/mol
Exact Mass 698.42412741 g/mol
Topological Polar Surface Area (TPSA) 170.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.19
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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Hydroxylaminesulfate
SCHEMBL607132
CHEMBL601125
DTXSID20866549
FT-0627653
4-(9-Hydroxy-2-{5'-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl[2,2'-bioxolan]-5-yl}-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-2-methyl-3-(propanoyloxy)pentanoic acid

2D Structure

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2D Structure of 4-[7-Hydroxy-2-[5-[5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8434 84.34%
Caco-2 - 0.8660 86.60%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8376 83.76%
OATP2B1 inhibitior - 0.8669 86.69%
OATP1B1 inhibitior + 0.9019 90.19%
OATP1B3 inhibitior + 0.8809 88.09%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior + 0.8748 87.48%
P-glycoprotein substrate + 0.8075 80.75%
CYP3A4 substrate + 0.7214 72.14%
CYP2C9 substrate - 0.8050 80.50%
CYP2D6 substrate - 0.8813 88.13%
CYP3A4 inhibition - 0.5279 52.79%
CYP2C9 inhibition - 0.8783 87.83%
CYP2C19 inhibition - 0.9089 90.89%
CYP2D6 inhibition - 0.9564 95.64%
CYP1A2 inhibition - 0.9086 90.86%
CYP2C8 inhibition + 0.6601 66.01%
CYP inhibitory promiscuity - 0.9590 95.90%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6279 62.79%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9114 91.14%
Skin irritation - 0.5991 59.91%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4638 46.38%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.5573 55.73%
skin sensitisation - 0.9430 94.30%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7675 76.75%
Acute Oral Toxicity (c) II 0.5305 53.05%
Estrogen receptor binding + 0.6814 68.14%
Androgen receptor binding + 0.6852 68.52%
Thyroid receptor binding - 0.5996 59.96%
Glucocorticoid receptor binding + 0.7353 73.53%
Aromatase binding + 0.6893 68.93%
PPAR gamma + 0.7078 70.78%
Honey bee toxicity - 0.7653 76.53%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9465 94.65%

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 99.14% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.29% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.42% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.28% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.91% 96.61%
CHEMBL204 P00734 Thrombin 92.86% 96.01%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.69% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.11% 96.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.34% 89.05%
CHEMBL340 P08684 Cytochrome P450 3A4 91.29% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.16% 93.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.56% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.40% 97.09%
CHEMBL2581 P07339 Cathepsin D 88.96% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 88.46% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.23% 97.14%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.89% 92.32%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.49% 89.50%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 85.36% 95.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.90% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.70% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 84.66% 92.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.35% 93.04%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.64% 92.88%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 83.47% 85.30%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.54% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.65% 82.50%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.96% 90.24%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.46% 91.03%

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 91790
LOTUS LTS0255491
wikiData Q77573414