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Lanost-8-ene-2alpha,3beta,12alpha,24R,25-pentol, 2-(3S-hydroxy-3-methylpentanedioate)

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 7e63121a-2a09-43e0-b123-8e77fc433bc2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3S)-5-[[(2R,3R,5R,10S,12S,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILES (Canonical) CC(CCC(C(C)(C)O)O)C1CCC2(C1(C(CC3=C2CCC4C3(CC(C(C4(C)C)O)OC(=O)CC(C)(CC(=O)O)O)C)O)C)C
SMILES (Isomeric) C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1([C@H](CC3=C2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O)OC(=O)C[C@](C)(CC(=O)O)O)C)O)C)C
InChI InChI=1S/C36H60O9/c1-20(10-13-26(37)32(4,5)43)21-14-15-35(8)22-11-12-25-31(2,3)30(42)24(45-29(41)19-33(6,44)18-28(39)40)17-34(25,7)23(22)16-27(38)36(21,35)9/h20-21,24-27,30,37-38,42-44H,10-19H2,1-9H3,(H,39,40)/t20-,21-,24-,25+,26-,27+,30+,33+,34-,35+,36+/m1/s1
InChI Key SWRXIGFQDQTNKP-WEYFBGBOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H60O9
Molecular Weight 636.90 g/mol
Exact Mass 636.42373349 g/mol
Topological Polar Surface Area (TPSA) 165.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.75
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

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Lanost-8-ene-2alpha,3beta,12alpha,24R,25-pentol, 2-(3S-hydroxy-3-methylpentanedioate)
LMST01010389

2D Structure

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2D Structure of Lanost-8-ene-2alpha,3beta,12alpha,24R,25-pentol, 2-(3S-hydroxy-3-methylpentanedioate)

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9729 97.29%
Caco-2 - 0.8245 82.45%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8440 84.40%
OATP2B1 inhibitior - 0.5675 56.75%
OATP1B1 inhibitior + 0.8139 81.39%
OATP1B3 inhibitior - 0.3652 36.52%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7782 77.82%
BSEP inhibitior + 0.6260 62.60%
P-glycoprotein inhibitior + 0.7295 72.95%
P-glycoprotein substrate + 0.6031 60.31%
CYP3A4 substrate + 0.7105 71.05%
CYP2C9 substrate - 0.8149 81.49%
CYP2D6 substrate - 0.8784 87.84%
CYP3A4 inhibition - 0.7972 79.72%
CYP2C9 inhibition - 0.7564 75.64%
CYP2C19 inhibition - 0.7996 79.96%
CYP2D6 inhibition - 0.9508 95.08%
CYP1A2 inhibition - 0.8775 87.75%
CYP2C8 inhibition + 0.5392 53.92%
CYP inhibitory promiscuity - 0.9189 91.89%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7027 70.27%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9154 91.54%
Skin irritation + 0.6320 63.20%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis - 0.6637 66.37%
Human Ether-a-go-go-Related Gene inhibition - 0.6095 60.95%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8358 83.58%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6558 65.58%
Acute Oral Toxicity (c) I 0.4699 46.99%
Estrogen receptor binding + 0.6299 62.99%
Androgen receptor binding + 0.7347 73.47%
Thyroid receptor binding - 0.5123 51.23%
Glucocorticoid receptor binding + 0.7060 70.60%
Aromatase binding + 0.7385 73.85%
PPAR gamma + 0.6167 61.67%
Honey bee toxicity - 0.6850 68.50%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9966 99.66%

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 98.57% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.54% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.86% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.37% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 95.62% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.04% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.72% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.73% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.57% 100.00%
CHEMBL5028 O14672 ADAM10 85.99% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.95% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.29% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.04% 96.47%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.99% 94.23%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.43% 94.08%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.43% 85.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.01% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 81.53% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.50% 93.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.39% 89.50%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.52% 90.24%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.52% 95.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.50% 82.50%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 80.22% 99.00%

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 73242211
LOTUS LTS0259253
wikiData Q105262849