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methyl (1R,2S,4R,8S,11S,15R,18S,21S,22S,23E,27R,28S)-2,4,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]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 0a70d2f8-892e-4f65-b8e1-7fbe0e4c73f3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids
IUPAC Name methyl (1R,2S,4R,8S,11S,15R,18S,21S,22S,23E,27R,28S)-2,4,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate
SMILES (Canonical) CC1CCCC(C(=O)CC(C(=O)CC2(C(CC(=C3C2C=C(CCC(C4(CCC(O4)C(CC3O)(C)O)C)O)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]([C@@]4(CC[C@@H](O4)[C@@](C[C@H]3O)(C)O)C)O)\C)C)C(=O)C1)C(=O)OC)C(C)C)C
InChI InChI=1S/C41H64O9/c1-23(2)28-20-31(42)26(5)12-10-11-24(3)18-32(43)29-19-27(6)37-30(41(29,22-33(28)44)38(47)49-9)17-25(4)13-14-35(46)40(8)16-15-36(50-40)39(7,48)21-34(37)45/h17,23-24,26,28-30,34-36,45-46,48H,10-16,18-22H2,1-9H3/b25-17+/t24-,26+,28-,29+,30-,34+,35+,36+,39-,40-,41+/m0/s1
InChI Key XXMUPBKTFLDAKN-MZKVTWTBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H64O9
Molecular Weight 700.90 g/mol
Exact Mass 700.45503361 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 6.25
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 2

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,22S,23E,27R,28S)-2,4,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]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 + 0.9758 97.58%
Caco-2 - 0.8169 81.69%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7533 75.33%
OATP2B1 inhibitior - 0.7183 71.83%
OATP1B1 inhibitior + 0.8434 84.34%
OATP1B3 inhibitior + 0.9164 91.64%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6071 60.71%
BSEP inhibitior + 0.9529 95.29%
P-glycoprotein inhibitior + 0.7797 77.97%
P-glycoprotein substrate + 0.7295 72.95%
CYP3A4 substrate + 0.7345 73.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8647 86.47%
CYP3A4 inhibition - 0.5482 54.82%
CYP2C9 inhibition - 0.6081 60.81%
CYP2C19 inhibition - 0.7724 77.24%
CYP2D6 inhibition - 0.9351 93.51%
CYP1A2 inhibition - 0.6056 60.56%
CYP2C8 inhibition + 0.6322 63.22%
CYP inhibitory promiscuity - 0.9059 90.59%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5367 53.67%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9190 91.90%
Skin irritation + 0.4910 49.10%
Skin corrosion - 0.9188 91.88%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4840 48.40%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8347 83.47%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7108 71.08%
Acute Oral Toxicity (c) I 0.3737 37.37%
Estrogen receptor binding + 0.7534 75.34%
Androgen receptor binding + 0.7402 74.02%
Thyroid receptor binding - 0.5594 55.94%
Glucocorticoid receptor binding + 0.8103 81.03%
Aromatase binding + 0.7003 70.03%
PPAR gamma + 0.6436 64.36%
Honey bee toxicity - 0.7283 72.83%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9758 97.58%

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 97.95% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.60% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.08% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.05% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.28% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.59% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.22% 93.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.00% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.49% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.32% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.90% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.20% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.60% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.85% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.60% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.00% 91.07%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.77% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 84.64% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.32% 97.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.50% 93.04%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.44% 90.93%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.26% 91.03%
CHEMBL5028 O14672 ADAM10 83.11% 97.50%
CHEMBL4073 P09237 Matrix metalloproteinase 7 80.86% 97.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.21% 98.75%

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 162933913
LOTUS LTS0230402
wikiData Q105344101