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methyl (1S,2S,4S,8R,11R,15S,18R,21S,22R,23Z,27R)-2,4-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-5,23,28-triene-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 53669ba1-2e82-4e1e-b86e-d0c5ceda3f8d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids
IUPAC Name methyl (1S,2S,4S,8R,11R,15S,18R,21S,22R,23Z,27R)-2,4-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-5,23,28-triene-21-carboxylate
SMILES (Canonical) CC1CCCC(C(=O)CC(C(=O)CC2(C(CC(=C3C2C=C(CCC4C(=CCC(O4)C(CC3O)(C)O)C)C)C)C(=O)C1)C(=O)OC)C(C)C)C
SMILES (Isomeric) C[C@@H]1CCC[C@@H](C(=O)C[C@@H](C(=O)C[C@]2([C@@H](CC(=C3[C@H]2/C=C(\CC[C@@H]4C(=CC[C@H](O4)[C@@](C[C@@H]3O)(C)O)C)/C)C)C(=O)C1)C(=O)OC)C(C)C)C
InChI InChI=1S/C41H62O8/c1-23(2)29-20-32(42)26(5)12-10-11-24(3)18-33(43)30-19-28(7)38-31(41(30,22-34(29)44)39(46)48-9)17-25(4)13-15-36-27(6)14-16-37(49-36)40(8,47)21-35(38)45/h14,17,23-24,26,29-31,35-37,45,47H,10-13,15-16,18-22H2,1-9H3/b25-17-/t24-,26+,29-,30+,31-,35+,36-,37+,40+,41-/m1/s1
InChI Key JXKZNYNPSVPPHD-WBRJQRSKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H62O8
Molecular Weight 682.90 g/mol
Exact Mass 682.44446893 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 7.05
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (1S,2S,4S,8R,11R,15S,18R,21S,22R,23Z,27R)-2,4-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-5,23,28-triene-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 + 0.9480 94.80%
Caco-2 - 0.7927 79.27%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7604 76.04%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8471 84.71%
OATP1B3 inhibitior + 0.8782 87.82%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5821 58.21%
BSEP inhibitior + 0.9710 97.10%
P-glycoprotein inhibitior + 0.8042 80.42%
P-glycoprotein substrate + 0.7246 72.46%
CYP3A4 substrate + 0.7300 73.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8647 86.47%
CYP3A4 inhibition - 0.6408 64.08%
CYP2C9 inhibition - 0.8438 84.38%
CYP2C19 inhibition - 0.8596 85.96%
CYP2D6 inhibition - 0.9246 92.46%
CYP1A2 inhibition - 0.8065 80.65%
CYP2C8 inhibition + 0.6273 62.73%
CYP inhibitory promiscuity - 0.9523 95.23%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6597 65.97%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9257 92.57%
Skin irritation - 0.5323 53.23%
Skin corrosion - 0.9315 93.15%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4557 45.57%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8134 81.34%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.5165 51.65%
Acute Oral Toxicity (c) III 0.4029 40.29%
Estrogen receptor binding + 0.8165 81.65%
Androgen receptor binding + 0.7184 71.84%
Thyroid receptor binding - 0.5275 52.75%
Glucocorticoid receptor binding + 0.8339 83.39%
Aromatase binding + 0.7053 70.53%
PPAR gamma + 0.6733 67.33%
Honey bee toxicity - 0.7272 72.72%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9695 96.95%

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 98.31% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.11% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.14% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.89% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.32% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.18% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 92.46% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.47% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.43% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.56% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.44% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.08% 96.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.02% 93.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.35% 93.04%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.59% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.52% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.00% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.70% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.45% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.31% 91.03%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.29% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.15% 91.07%
CHEMBL5028 O14672 ADAM10 80.96% 97.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.61% 96.77%

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.
There are no matching plants.

Cross-Links

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PubChem 162885342
LOTUS LTS0078210
wikiData Q105136619