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1,14,15,16-Tetrahydroxy-17-[1-hydroxy-1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icosan-5-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 96346cf4-592d-491b-8dd4-89aafeb88f9c
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name 1,14,15,16-tetrahydroxy-17-[1-hydroxy-1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icosan-5-one
SMILES (Canonical) CC1CC(OC1=O)C(C(C)C2C(C(C3(C2(CCC4(C3CCC5C(OC6C5(C4)OC(=O)C6)(C)C)O)C)O)O)O)O
SMILES (Isomeric) CC1CC(OC1=O)C(C(C)C2C(C(C3(C2(CCC4(C3CCC5C(OC6C5(C4)OC(=O)C6)(C)C)O)C)O)O)O)O
InChI InChI=1S/C29H44O10/c1-13-10-15(37-24(13)34)21(31)14(2)20-22(32)23(33)29(36)17-7-6-16-25(3,4)38-18-11-19(30)39-28(16,18)12-27(17,35)9-8-26(20,29)5/h13-18,20-23,31-33,35-36H,6-12H2,1-5H3
InChI Key VODQWBWAKCQHQJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H44O10
Molecular Weight 552.70 g/mol
Exact Mass 552.29344760 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 0.83
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1,14,15,16-Tetrahydroxy-17-[1-hydroxy-1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icosan-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8364 83.64%
Caco-2 - 0.8228 82.28%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6761 67.61%
OATP2B1 inhibitior - 0.7151 71.51%
OATP1B1 inhibitior + 0.8645 86.45%
OATP1B3 inhibitior + 0.9156 91.56%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior - 0.8408 84.08%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate + 0.5567 55.67%
CYP3A4 substrate + 0.6904 69.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8544 85.44%
CYP3A4 inhibition - 0.7465 74.65%
CYP2C9 inhibition - 0.8257 82.57%
CYP2C19 inhibition - 0.8362 83.62%
CYP2D6 inhibition - 0.9634 96.34%
CYP1A2 inhibition - 0.8205 82.05%
CYP2C8 inhibition + 0.6544 65.44%
CYP inhibitory promiscuity - 0.9888 98.88%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6068 60.68%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9367 93.67%
Skin irritation - 0.5441 54.41%
Skin corrosion - 0.8461 84.61%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4644 46.44%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8500 85.00%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6788 67.88%
Acute Oral Toxicity (c) III 0.3678 36.78%
Estrogen receptor binding + 0.6364 63.64%
Androgen receptor binding + 0.7517 75.17%
Thyroid receptor binding - 0.5454 54.54%
Glucocorticoid receptor binding + 0.6447 64.47%
Aromatase binding + 0.7171 71.71%
PPAR gamma + 0.5482 54.82%
Honey bee toxicity - 0.7296 72.96%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9529 95.29%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.02% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.14% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.32% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.43% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.98% 97.09%
CHEMBL2581 P07339 Cathepsin D 91.21% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.60% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 89.00% 94.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.80% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.72% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.98% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.73% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.09% 96.38%
CHEMBL1902 P62942 FK506-binding protein 1A 84.41% 97.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.14% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.97% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.94% 100.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.77% 92.78%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.64% 95.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.56% 96.47%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.40% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.44% 99.23%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.23% 95.58%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.07% 93.56%

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.
Schisandra propinqua

Cross-Links

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PubChem 74376825
LOTUS LTS0150963
wikiData Q105290131