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(3S)-5-[(2R,3S,6E,10E,15S,19S,23S,27S,31S)-2,3,15,19,23,27,31-heptahydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10,34-trienoxy]-3-hydroxy-3-methyl-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 7922d976-8e31-4fb6-840f-41733a9cd517
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Polyterpenoids
IUPAC Name (3S)-5-[(2R,3S,6E,10E,15S,19S,23S,27S,31S)-2,3,15,19,23,27,31-heptahydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10,34-trienoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILES (Canonical) CC(=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)C
SMILES (Isomeric) CC(=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)C
InChI InChI=1S/C51H94O12/c1-39(2)20-13-25-45(5,56)27-16-29-47(7,58)31-18-33-49(9,60)34-19-32-48(8,59)30-17-28-46(6,57)26-14-23-40(3)21-12-22-41(4)24-15-35-51(11,62)42(52)38-63-44(55)37-50(10,61)36-43(53)54/h20-21,24,42,52,56-62H,12-19,22-23,25-38H2,1-11H3,(H,53,54)/b40-21+,41-24+/t42-,45-,46+,47-,48+,49-,50+,51+/m1/s1
InChI Key JNPNBPGXYIYVEV-QMTIGLLZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C51H94O12
Molecular Weight 899.30 g/mol
Exact Mass 898.67452843 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 9.06
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 36

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S)-5-[(2R,3S,6E,10E,15S,19S,23S,27S,31S)-2,3,15,19,23,27,31-heptahydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10,34-trienoxy]-3-hydroxy-3-methyl-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 - 0.8450 84.50%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8277 82.77%
OATP2B1 inhibitior - 0.5698 56.98%
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 + 0.9370 93.70%
P-glycoprotein inhibitior + 0.7315 73.15%
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 - 0.9001 90.01%
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 + 0.6904 69.04%
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 + 0.7454 74.54%
Androgen receptor binding - 0.5205 52.05%
Thyroid receptor binding + 0.5297 52.97%
Glucocorticoid receptor binding + 0.6673 66.73%
Aromatase binding + 0.6094 60.94%
PPAR gamma + 0.6716 67.16%
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!
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There are no matching plants.

Cross-Links

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PubChem 162925590
LOTUS LTS0135859
wikiData Q105132052