[15-Hydroxy-16-[1-hydroxy-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-8,8,13,17-tetramethyl-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4,10-tetraen-18-yl] acetate

Details

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Internal ID 31e934bc-0e89-47d4-964d-0511f7c36588
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [15-hydroxy-16-[1-hydroxy-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-8,8,13,17-tetramethyl-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4,10-tetraen-18-yl] acetate
SMILES (Canonical) CC1=CCC(OC1=O)C(C)(C2C(CC3(C2(C(CC4=C3C=CC5C(=C4)C=CC(=O)OC5(C)C)OC(=O)C)C)C)O)O
SMILES (Isomeric) CC1=CCC(OC1=O)C(C)(C2C(CC3(C2(C(CC4=C3C=CC5C(=C4)C=CC(=O)OC5(C)C)OC(=O)C)C)C)O)O
InChI InChI=1S/C32H40O8/c1-17-8-12-24(39-28(17)36)32(7,37)27-23(34)16-30(5)22-11-10-21-19(9-13-26(35)40-29(21,3)4)14-20(22)15-25(31(27,30)6)38-18(2)33/h8-11,13-14,21,23-25,27,34,37H,12,15-16H2,1-7H3
InChI Key UQCRMFTVLSYFLQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H40O8
Molecular Weight 552.70 g/mol
Exact Mass 552.27231823 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.03
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [15-Hydroxy-16-[1-hydroxy-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-8,8,13,17-tetramethyl-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4,10-tetraen-18-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9642 96.42%
Caco-2 - 0.7454 74.54%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6660 66.60%
OATP2B1 inhibitior - 0.8555 85.55%
OATP1B1 inhibitior + 0.8207 82.07%
OATP1B3 inhibitior + 0.8567 85.67%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9335 93.35%
P-glycoprotein inhibitior + 0.8134 81.34%
P-glycoprotein substrate + 0.6340 63.40%
CYP3A4 substrate + 0.7241 72.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9151 91.51%
CYP3A4 inhibition - 0.7487 74.87%
CYP2C9 inhibition - 0.8370 83.70%
CYP2C19 inhibition - 0.9029 90.29%
CYP2D6 inhibition - 0.9320 93.20%
CYP1A2 inhibition - 0.8974 89.74%
CYP2C8 inhibition + 0.6600 66.00%
CYP inhibitory promiscuity - 0.9111 91.11%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5397 53.97%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9247 92.47%
Skin irritation - 0.5463 54.63%
Skin corrosion - 0.9163 91.63%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6536 65.36%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.5267 52.67%
skin sensitisation - 0.8025 80.25%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.8534 85.34%
Acute Oral Toxicity (c) I 0.5256 52.56%
Estrogen receptor binding + 0.8022 80.22%
Androgen receptor binding + 0.7154 71.54%
Thyroid receptor binding + 0.6670 66.70%
Glucocorticoid receptor binding + 0.8380 83.80%
Aromatase binding + 0.7377 73.77%
PPAR gamma + 0.6978 69.78%
Honey bee toxicity - 0.7240 72.40%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9755 97.55%

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 98.89% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.22% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.20% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 93.67% 97.79%
CHEMBL2581 P07339 Cathepsin D 92.64% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 92.61% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.44% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.63% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.41% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.07% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.45% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.46% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.67% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.24% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 82.86% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.53% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.23% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.75% 91.07%

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.
Kadsura heteroclita

Cross-Links

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PubChem 163000072
LOTUS LTS0061901
wikiData Q105277153