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methyl (1R,2Z,5R,6S,9R,10S,13E,15S,16S,19S,22R,26S,27E,29S)-5,10-dihydroxy-1,5,9,13,22,26-hexamethyl-18,21-dioxo-19-propan-2-yl-31,32-dioxapentacyclo[26.2.1.16,9.02,15.016,29]dotriaconta-2,13,27-triene-16-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 91c17581-03ee-4434-81f0-7983864ad6a7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids
IUPAC Name methyl (1R,2Z,5R,6S,9R,10S,13E,15S,16S,19S,22R,26S,27E,29S)-5,10-dihydroxy-1,5,9,13,22,26-hexamethyl-18,21-dioxo-19-propan-2-yl-31,32-dioxapentacyclo[26.2.1.16,9.02,15.016,29]dotriaconta-2,13,27-triene-16-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H62O8/c1-24(2)28-21-32(42)27(5)12-10-11-25(3)20-34-31-22-40(8,48-34)29-15-17-38(6,46)36-16-18-39(7,49-36)35(44)14-13-26(4)19-30(29)41(31,23-33(28)43)37(45)47-9/h15,19-20,24-25,27-28,30-31,35-36,44,46H,10-14,16-18,21-23H2,1-9H3/b26-19+,29-15-,34-20+/t25-,27+,28-,30-,31+,35-,36-,38+,39+,40+,41-/m0/s1
InChI Key UGVMXCQHHHCDCW-VMLNHRRJSA-N
Popularity 2 references 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) 119.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 7.21
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 (1R,2Z,5R,6S,9R,10S,13E,15S,16S,19S,22R,26S,27E,29S)-5,10-dihydroxy-1,5,9,13,22,26-hexamethyl-18,21-dioxo-19-propan-2-yl-31,32-dioxapentacyclo[26.2.1.16,9.02,15.016,29]dotriaconta-2,13,27-triene-16-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9847 98.47%
Caco-2 - 0.7897 78.97%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7735 77.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8484 84.84%
OATP1B3 inhibitior + 0.9021 90.21%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6821 68.21%
BSEP inhibitior + 0.9892 98.92%
P-glycoprotein inhibitior + 0.8119 81.19%
P-glycoprotein substrate + 0.7207 72.07%
CYP3A4 substrate + 0.7374 73.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8641 86.41%
CYP3A4 inhibition - 0.5907 59.07%
CYP2C9 inhibition - 0.5593 55.93%
CYP2C19 inhibition - 0.7744 77.44%
CYP2D6 inhibition - 0.9318 93.18%
CYP1A2 inhibition - 0.6183 61.83%
CYP2C8 inhibition + 0.6495 64.95%
CYP inhibitory promiscuity - 0.9190 91.90%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4716 47.16%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9206 92.06%
Skin irritation - 0.5325 53.25%
Skin corrosion - 0.9199 91.99%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3720 37.20%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.6219 62.19%
skin sensitisation - 0.8134 81.34%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8298 82.98%
Acute Oral Toxicity (c) III 0.3732 37.32%
Estrogen receptor binding + 0.7438 74.38%
Androgen receptor binding + 0.7446 74.46%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.8353 83.53%
Aromatase binding + 0.6670 66.70%
PPAR gamma + 0.6722 67.22%
Honey bee toxicity - 0.7267 72.67%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9814 98.14%

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 98.49% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.14% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.19% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.26% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.59% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.32% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.81% 95.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.84% 93.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.77% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.36% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.59% 89.00%
CHEMBL1871 P10275 Androgen Receptor 87.82% 96.43%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.62% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.68% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.23% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.98% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.95% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.61% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.47% 92.94%
CHEMBL221 P23219 Cyclooxygenase-1 85.40% 90.17%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.71% 94.00%
CHEMBL2996 Q05655 Protein kinase C delta 84.70% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.45% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.58% 91.19%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.27% 91.24%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.86% 91.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.83% 94.33%
CHEMBL5028 O14672 ADAM10 82.04% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 81.56% 92.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.67% 98.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.17% 93.56%

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 163189450
LOTUS LTS0239492
wikiData Q105272594