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L681512-2

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 b52bfeee-1dfc-42e5-973b-1cdf772ffe39
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(2R,3R,5R,10S,11R,12R,13R,17R)-2,11-dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-3-sulfooxy-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H52O8S/c1-17(2)18(3)10-11-19(4)22-13-14-23-21-12-15-25-30(6,7)28(40-41(36,37)38)24(34)16-31(25,8)26(21)27(35)29(32(22,23)9)39-20(5)33/h17,19,22-25,27-29,34-35H,3,10-16H2,1-2,4-9H3,(H,36,37,38)/t19?,22-,23?,24-,25+,27-,28+,29+,31+,32-/m1/s1
InChI Key QJFKUMZUKRAOFV-DFUORFJESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O8S
Molecular Weight 596.80 g/mol
Exact Mass 596.33828979 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.65
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of L681512-2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9574 95.74%
Caco-2 - 0.8100 81.00%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4860 48.60%
OATP2B1 inhibitior - 0.5710 57.10%
OATP1B1 inhibitior + 0.8476 84.76%
OATP1B3 inhibitior + 0.9008 90.08%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6323 63.23%
P-glycoprotein inhibitior + 0.6979 69.79%
P-glycoprotein substrate + 0.5699 56.99%
CYP3A4 substrate + 0.6908 69.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8490 84.90%
CYP3A4 inhibition - 0.8916 89.16%
CYP2C9 inhibition - 0.7883 78.83%
CYP2C19 inhibition - 0.7516 75.16%
CYP2D6 inhibition - 0.8669 86.69%
CYP1A2 inhibition - 0.7823 78.23%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.7737 77.37%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) + 0.5100 51.00%
Carcinogenicity (trinary) Non-required 0.6320 63.20%
Eye corrosion - 0.9826 98.26%
Eye irritation - 0.9200 92.00%
Skin irritation - 0.7284 72.84%
Skin corrosion - 0.8664 86.64%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6031 60.31%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8179 81.79%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7411 74.11%
Acute Oral Toxicity (c) III 0.6105 61.05%
Estrogen receptor binding + 0.6510 65.10%
Androgen receptor binding + 0.7149 71.49%
Thyroid receptor binding - 0.5221 52.21%
Glucocorticoid receptor binding + 0.6671 66.71%
Aromatase binding + 0.6802 68.02%
PPAR gamma + 0.5603 56.03%
Honey bee toxicity - 0.6052 60.52%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5256 52.56%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.53% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.90% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.93% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.47% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.12% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.74% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.30% 97.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.80% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 90.58% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.33% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.83% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.71% 85.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.04% 93.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.88% 95.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.69% 97.14%
CHEMBL237 P41145 Kappa opioid receptor 86.24% 98.10%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.05% 98.75%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.91% 91.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.57% 95.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.39% 82.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.52% 95.89%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.37% 92.78%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.01% 82.69%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.68% 93.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.42% 96.38%
CHEMBL4444 P04070 Vitamin K-dependent protein C 83.04% 93.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.77% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.56% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.41% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 80.98% 92.50%

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 10326188
LOTUS LTS0244245
wikiData Q77386312