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methyl (1R,2S,4R,8S,11S,15R,18S,21S,22R,23E,27S,28R)-4-acetyloxy-2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate

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 31d43747-2654-4668-a241-a490ece19487
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids
IUPAC Name methyl (1R,2S,4R,8S,11S,15R,18S,21S,22R,23E,27S,28R)-4-acetyloxy-2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H66O10/c1-24(2)30-21-33(45)27(5)13-11-12-25(3)19-34(46)31-20-28(6)39-32(43(31,22-35(30)47)40(48)51-10)18-26(4)14-15-37-41(8,49)17-16-38(53-37)42(9,50)23-36(39)52-29(7)44/h18,24-25,27,30-32,36-38,49-50H,11-17,19-23H2,1-10H3/b26-18+/t25-,27+,30-,31+,32+,36+,37-,38+,41+,42-,43+/m0/s1
InChI Key CPFUDRIJNBZYSE-XEDHTRMRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H66O10
Molecular Weight 743.00 g/mol
Exact Mass 742.46559830 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 6.82
H-Bond Acceptor 10
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 methyl (1R,2S,4R,8S,11S,15R,18S,21S,22R,23E,27S,28R)-4-acetyloxy-2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9725 97.25%
Caco-2 - 0.8213 82.13%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8059 80.59%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8165 81.65%
OATP1B3 inhibitior + 0.8900 89.00%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6071 60.71%
BSEP inhibitior + 0.9816 98.16%
P-glycoprotein inhibitior + 0.8176 81.76%
P-glycoprotein substrate + 0.7279 72.79%
CYP3A4 substrate + 0.7302 73.02%
CYP2C9 substrate - 0.8108 81.08%
CYP2D6 substrate - 0.8701 87.01%
CYP3A4 inhibition - 0.6543 65.43%
CYP2C9 inhibition - 0.8516 85.16%
CYP2C19 inhibition - 0.8544 85.44%
CYP2D6 inhibition - 0.9360 93.60%
CYP1A2 inhibition - 0.7191 71.91%
CYP2C8 inhibition + 0.6449 64.49%
CYP inhibitory promiscuity - 0.9631 96.31%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6388 63.88%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9139 91.39%
Skin irritation - 0.5143 51.43%
Skin corrosion - 0.9346 93.46%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4738 47.38%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8015 80.15%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.6018 60.18%
Acute Oral Toxicity (c) III 0.3463 34.63%
Estrogen receptor binding + 0.7747 77.47%
Androgen receptor binding + 0.7361 73.61%
Thyroid receptor binding - 0.5343 53.43%
Glucocorticoid receptor binding + 0.8008 80.08%
Aromatase binding + 0.6786 67.86%
PPAR gamma + 0.6926 69.26%
Honey bee toxicity - 0.7318 73.18%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9750 97.50%

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 99.45% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.80% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.83% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.25% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.92% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.08% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.89% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.62% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 90.27% 93.04%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.16% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.59% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.14% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.02% 89.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 87.12% 97.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.67% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.13% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.09% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.21% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.09% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.41% 97.14%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.18% 90.93%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.02% 91.07%
CHEMBL5028 O14672 ADAM10 82.86% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.62% 91.19%
CHEMBL2474 P53582 Methionine aminopeptidase 1 80.86% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.60% 91.03%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.58% 98.75%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 49871290
LOTUS LTS0154775
wikiData Q104967495