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(30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-2,30,34-triene-6,10,14,18,22,26,27-heptol

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 7eb8a52c-7d50-452c-ba88-954b32309997
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Polyterpenoids
IUPAC Name (30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-2,30,34-triene-6,10,14,18,22,26,27-heptol
SMILES (Canonical) CC(=CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(C(CCC(=CCCC(=CCOC1C(C(C(C(O1)CO)O)O)O)C)C)O)O)O)O)O)O)O)C
SMILES (Isomeric) CC(=CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(C(CC/C(=C/CC/C(=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)O)O)O)O)O)O)O)C
InChI InChI=1S/C51H96O13/c1-37(2)18-12-24-46(5,57)25-13-26-47(6,58)27-14-28-48(7,59)29-15-30-49(8,60)31-16-32-50(9,61)33-17-34-51(10,62)41(53)22-21-38(3)19-11-20-39(4)23-35-63-45-44(56)43(55)42(54)40(36-52)64-45/h18-19,23,40-45,52-62H,11-17,20-22,24-36H2,1-10H3/b38-19+,39-23+/t40-,41?,42-,43+,44-,45-,46?,47?,48?,49?,50?,51?/m1/s1
InChI Key MONOOAYGIBRELN-REQVTYDXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C51H96O13
Molecular Weight 917.30 g/mol
Exact Mass 916.68509311 g/mol
Topological Polar Surface Area (TPSA) 241.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.72
H-Bond Acceptor 13
H-Bond Donor 11
Rotatable Bonds 34

Synonyms

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203061-30-7
Antibiotic Sch 60059
SCH 60059
AKOS040735396

2D Structure

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2D Structure of (30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-2,30,34-triene-6,10,14,18,22,26,27-heptol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5388 53.88%
Caco-2 - 0.8581 85.81%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8388 83.88%
OATP2B1 inhibitior - 0.5777 57.77%
OATP1B1 inhibitior + 0.8779 87.79%
OATP1B3 inhibitior + 0.8377 83.77%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.6601 66.01%
P-glycoprotein inhibitior + 0.7312 73.12%
P-glycoprotein substrate - 0.6689 66.89%
CYP3A4 substrate + 0.6510 65.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8469 84.69%
CYP3A4 inhibition - 0.9115 91.15%
CYP2C9 inhibition - 0.8152 81.52%
CYP2C19 inhibition - 0.8187 81.87%
CYP2D6 inhibition - 0.9376 93.76%
CYP1A2 inhibition - 0.8644 86.44%
CYP2C8 inhibition - 0.5808 58.08%
CYP inhibitory promiscuity - 0.9595 95.95%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6928 69.28%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9023 90.23%
Skin irritation - 0.7203 72.03%
Skin corrosion - 0.9609 96.09%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4191 41.91%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.7026 70.26%
skin sensitisation - 0.8246 82.46%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.5911 59.11%
Acute Oral Toxicity (c) III 0.6644 66.44%
Estrogen receptor binding + 0.7800 78.00%
Androgen receptor binding + 0.5915 59.15%
Thyroid receptor binding + 0.5310 53.10%
Glucocorticoid receptor binding + 0.6616 66.16%
Aromatase binding + 0.6240 62.40%
PPAR gamma + 0.7225 72.25%
Honey bee toxicity - 0.7058 70.58%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 0.8375 83.75%

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
CHEMBL3401 O75469 Pregnane X receptor 96.09% 94.73%
CHEMBL2581 P07339 Cathepsin D 95.29% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.16% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.09% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.09% 91.11%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.57% 92.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.88% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.80% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.11% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.75% 93.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.57% 96.90%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.17% 96.47%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 84.11% 92.68%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.27% 91.24%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.48% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.86% 97.09%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.48% 82.50%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.31% 98.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.79% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 80.67% 93.18%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.31% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.19% 96.00%

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 9876222
LOTUS LTS0130080
wikiData Q77280958