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[(1R,2S,5R,6R,9R,10S,13R,14S,16S)-6-(furan-3-yl)-9,13-dihydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (E)-2-methylbut-2-enoate

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 d549921c-cc4f-442c-8b15-f4789767f679
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
IUPAC Name [(1R,2S,5R,6R,9R,10S,13R,14S,16S)-6-(furan-3-yl)-9,13-dihydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (E)-2-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H40O10/c1-8-16(2)25(35)42-28-29(3,4)20(13-21(33)39-7)31(6)19-9-11-30(5)22(18(19)14-32(28,38)27(31)37)23(34)26(36)41-24(30)17-10-12-40-15-17/h8,10,12,14-15,19-20,22-24,28,34,38H,9,11,13H2,1-7H3/b16-8+/t19-,20-,22+,23+,24-,28-,30+,31+,32-/m0/s1
InChI Key GZUGASVGTFVJJB-MXJLCYGJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H40O10
Molecular Weight 584.70 g/mol
Exact Mass 584.26214747 g/mol
Topological Polar Surface Area (TPSA) 150.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.61
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,5R,6R,9R,10S,13R,14S,16S)-6-(furan-3-yl)-9,13-dihydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (E)-2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9748 97.48%
Caco-2 - 0.7649 76.49%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8146 81.46%
OATP2B1 inhibitior - 0.7133 71.33%
OATP1B1 inhibitior - 0.4823 48.23%
OATP1B3 inhibitior - 0.2963 29.63%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9395 93.95%
P-glycoprotein inhibitior + 0.7933 79.33%
P-glycoprotein substrate + 0.6811 68.11%
CYP3A4 substrate + 0.7203 72.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8910 89.10%
CYP3A4 inhibition + 0.6979 69.79%
CYP2C9 inhibition - 0.7436 74.36%
CYP2C19 inhibition - 0.8297 82.97%
CYP2D6 inhibition - 0.8998 89.98%
CYP1A2 inhibition - 0.7825 78.25%
CYP2C8 inhibition + 0.6579 65.79%
CYP inhibitory promiscuity - 0.6239 62.39%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Danger 0.4977 49.77%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.8887 88.87%
Skin irritation - 0.6070 60.70%
Skin corrosion - 0.9183 91.83%
Ames mutagenesis - 0.6811 68.11%
Human Ether-a-go-go-Related Gene inhibition + 0.6535 65.35%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.6077 60.77%
skin sensitisation - 0.8510 85.10%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6240 62.40%
Acute Oral Toxicity (c) I 0.7605 76.05%
Estrogen receptor binding + 0.8314 83.14%
Androgen receptor binding + 0.7347 73.47%
Thyroid receptor binding + 0.5717 57.17%
Glucocorticoid receptor binding + 0.8111 81.11%
Aromatase binding + 0.6261 62.61%
PPAR gamma + 0.7541 75.41%
Honey bee toxicity - 0.7082 70.82%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9871 98.71%

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 98.41% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.11% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.00% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.57% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.30% 86.33%
CHEMBL3038469 P24941 CDK2/Cyclin A 87.68% 91.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.94% 100.00%
CHEMBL3524 P56524 Histone deacetylase 4 86.24% 92.97%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.92% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.83% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.64% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.53% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.16% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.70% 99.23%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.94% 89.67%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 83.02% 85.30%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.77% 94.80%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.23% 91.07%
CHEMBL5028 O14672 ADAM10 82.08% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.56% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.28% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.26% 93.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.56% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.36% 95.71%

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.
Swietenia mahagoni

Cross-Links

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PubChem 163104215
LOTUS LTS0038906
wikiData Q105024623