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(3S)-3-hydroxy-3-methyl-5-[(2R,3S,6E,10E,15S,19S,23S,27S,31S,35S,39S)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trienoxy]-5-oxopentanoic acid

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 5933c698-13ce-4157-a7e0-14a5406fe246
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Polyterpenoids
IUPAC Name (3S)-3-hydroxy-3-methyl-5-[(2R,3S,6E,10E,15S,19S,23S,27S,31S,35S,39S)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trienoxy]-5-oxopentanoic acid
SMILES (Canonical) CC(=CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(=CCCC(=CCCC(C)(C(COC(=O)CC(C)(CC(=O)O)O)O)O)C)C)O)O)O)O)O)O)O)C
SMILES (Isomeric) CC(=CCC[C@](C)(CCC[C@](C)(CCC[C@](C)(CCC[C@](C)(CCC[C@](C)(CCC[C@](C)(CCC[C@](C)(CCC/C(=C/CC/C(=C/CC[C@@](C)([C@@H](COC(=O)C[C@](C)(CC(=O)O)O)O)O)/C)/C)O)O)O)O)O)O)O)C
InChI InChI=1S/C61H114O14/c1-47(2)24-15-29-53(5,66)31-18-33-55(7,68)35-20-37-57(9,70)39-22-41-59(11,72)42-23-40-58(10,71)38-21-36-56(8,69)34-19-32-54(6,67)30-16-27-48(3)25-14-26-49(4)28-17-43-61(13,74)50(62)46-75-52(65)45-60(12,73)44-51(63)64/h24-25,28,50,62,66-74H,14-23,26-27,29-46H2,1-13H3,(H,63,64)/b48-25+,49-28+/t50-,53-,54+,55-,56+,57-,58+,59-,60+,61+/m1/s1
InChI Key KQIRIQJSMCHCHB-GQTBVILASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C61H114O14
Molecular Weight 1071.50 g/mol
Exact Mass 1070.82085831 g/mol
Topological Polar Surface Area (TPSA) 266.00 Ų
XlogP 8.60
Atomic LogP (AlogP) 10.91
H-Bond Acceptor 13
H-Bond Donor 11
Rotatable Bonds 44

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S)-3-hydroxy-3-methyl-5-[(2R,3S,6E,10E,15S,19S,23S,27S,31S,35S,39S)-2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trienoxy]-5-oxopentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8308 83.08%
Caco-2 - 0.8486 84.86%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8277 82.77%
OATP2B1 inhibitior - 0.5699 56.99%
OATP1B1 inhibitior + 0.8677 86.77%
OATP1B3 inhibitior + 0.9059 90.59%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7026 70.26%
BSEP inhibitior + 0.9315 93.15%
P-glycoprotein inhibitior + 0.7363 73.63%
P-glycoprotein substrate - 0.6635 66.35%
CYP3A4 substrate + 0.6153 61.53%
CYP2C9 substrate - 0.5976 59.76%
CYP2D6 substrate - 0.8804 88.04%
CYP3A4 inhibition - 0.8410 84.10%
CYP2C9 inhibition - 0.6533 65.33%
CYP2C19 inhibition - 0.8119 81.19%
CYP2D6 inhibition - 0.9167 91.67%
CYP1A2 inhibition - 0.7626 76.26%
CYP2C8 inhibition - 0.7241 72.41%
CYP inhibitory promiscuity - 0.9267 92.67%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6765 67.65%
Eye corrosion - 0.9737 97.37%
Eye irritation - 0.8985 89.85%
Skin irritation - 0.6452 64.52%
Skin corrosion - 0.9825 98.25%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7199 71.99%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7674 76.74%
skin sensitisation - 0.7361 73.61%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity - 0.7164 71.64%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.8054 80.54%
Acute Oral Toxicity (c) IV 0.4887 48.87%
Estrogen receptor binding + 0.7430 74.30%
Androgen receptor binding - 0.5205 52.05%
Thyroid receptor binding + 0.5467 54.67%
Glucocorticoid receptor binding + 0.6590 65.90%
Aromatase binding + 0.6126 61.26%
PPAR gamma + 0.6876 68.76%
Honey bee toxicity - 0.7653 76.53%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9682 96.82%

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
CHEMBL2581 P07339 Cathepsin D 96.90% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.04% 96.09%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.51% 92.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.84% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.23% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 90.85% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.74% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.07% 96.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.69% 91.11%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.64% 96.90%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.39% 97.29%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.46% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.37% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.30% 93.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.17% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.19% 86.33%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.14% 82.50%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.97% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.89% 91.19%

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 162926597
LOTUS LTS0243633
wikiData Q105144570