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[10-acetyloxy-5-hydroxy-16-[3-hydroxy-4-(4-methyl-5-oxo-2H-furan-3-yl)butan-2-yl]-11,15-dimethyl-17-oxo-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate

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 6fc4457b-7fcc-45c0-a1db-832b13a163ca
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives
IUPAC Name [10-acetyloxy-5-hydroxy-16-[3-hydroxy-4-(4-methyl-5-oxo-2H-furan-3-yl)butan-2-yl]-11,15-dimethyl-17-oxo-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate
SMILES (Canonical) CC1=C(COC1=O)CC(C(C)C2C(=O)CC3C2(C(CC4C3C5C(O5)C6(C4(C(C7C(C6)O7)OC(=O)C)C)O)OC(=O)C)C)O
SMILES (Isomeric) CC1=C(COC1=O)CC(C(C)C2C(=O)CC3C2(C(CC4C3C5C(O5)C6(C4(C(C7C(C6)O7)OC(=O)C)C)O)OC(=O)C)C)O
InChI InChI=1S/C32H42O11/c1-12-16(11-39-29(12)37)7-19(35)13(2)24-20(36)8-17-23-18(9-22(30(17,24)5)40-14(3)33)31(6)27(41-15(4)34)25-21(42-25)10-32(31,38)28-26(23)43-28/h13,17-19,21-28,35,38H,7-11H2,1-6H3
InChI Key JWQIZULSDINYJD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H42O11
Molecular Weight 602.70 g/mol
Exact Mass 602.27271215 g/mol
Topological Polar Surface Area (TPSA) 162.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.65
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [10-acetyloxy-5-hydroxy-16-[3-hydroxy-4-(4-methyl-5-oxo-2H-furan-3-yl)butan-2-yl]-11,15-dimethyl-17-oxo-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-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 + 0.9719 97.19%
Caco-2 - 0.8177 81.77%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7069 70.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8703 87.03%
OATP1B3 inhibitior + 0.9302 93.02%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7889 78.89%
P-glycoprotein inhibitior + 0.7562 75.62%
P-glycoprotein substrate + 0.6470 64.70%
CYP3A4 substrate + 0.7000 70.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9044 90.44%
CYP3A4 inhibition - 0.7877 78.77%
CYP2C9 inhibition - 0.8395 83.95%
CYP2C19 inhibition - 0.8862 88.62%
CYP2D6 inhibition - 0.9351 93.51%
CYP1A2 inhibition - 0.8685 86.85%
CYP2C8 inhibition + 0.5761 57.61%
CYP inhibitory promiscuity - 0.8201 82.01%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5136 51.36%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9212 92.12%
Skin irritation - 0.5644 56.44%
Skin corrosion - 0.9308 93.08%
Ames mutagenesis + 0.5609 56.09%
Human Ether-a-go-go-Related Gene inhibition - 0.4776 47.76%
Micronuclear - 0.5600 56.00%
Hepatotoxicity + 0.5843 58.43%
skin sensitisation - 0.7966 79.66%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.5555 55.55%
Acute Oral Toxicity (c) I 0.6502 65.02%
Estrogen receptor binding + 0.7514 75.14%
Androgen receptor binding + 0.7103 71.03%
Thyroid receptor binding - 0.5820 58.20%
Glucocorticoid receptor binding + 0.7664 76.64%
Aromatase binding + 0.7269 72.69%
PPAR gamma + 0.6697 66.97%
Honey bee toxicity - 0.6658 66.58%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9656 96.56%

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 99.67% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.30% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.05% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.74% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.69% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.33% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 91.70% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.12% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 90.57% 97.79%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.34% 97.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.42% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.25% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.96% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.21% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.90% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.62% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.73% 91.07%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.34% 96.47%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.13% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.63% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.50% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.32% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.24% 89.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.17% 92.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.86% 93.56%
CHEMBL4208 P20618 Proteasome component C5 81.67% 90.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.53% 97.21%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.27% 85.31%
CHEMBL299 P17252 Protein kinase C alpha 80.22% 98.03%

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.
Tacca chantrieri

Cross-Links

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PubChem 163018892
LOTUS LTS0265511
wikiData Q105136296