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[(2S,3S,4R,5R,6S,8S,10S,13R,14S,17R)-4-hydroxy-10,13,14-trimethyl-17-[(2R)-4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate

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 432762c4-f2a9-40bb-bded-c383c3252730
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(2S,3S,4R,5R,6S,8S,10S,13R,14S,17R)-4-hydroxy-10,13,14-trimethyl-17-[(2R)-4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H52O13S3/c1-17(2)31(15-19(31)4)13-8-18(3)20-9-11-30(7)22-14-23(42-45(33,34)35)25-26(32)27(44-47(39,40)41)24(43-46(36,37)38)16-28(25,5)21(22)10-12-29(20,30)6/h10,17-20,22-27,32H,8-9,11-16H2,1-7H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)/t18-,19?,20-,22-,23+,24+,25+,26-,27-,28-,29-,30+,31?/m1/s1
InChI Key NKLGRJLCGSYVNU-ALGPKGRHSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C31H52O13S3
Molecular Weight 728.90 g/mol
Exact Mass 728.25700523 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 4.81
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3S,4R,5R,6S,8S,10S,13R,14S,17R)-4-hydroxy-10,13,14-trimethyl-17-[(2R)-4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9662 96.62%
Caco-2 - 0.8476 84.76%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4220 42.20%
OATP2B1 inhibitior - 0.7203 72.03%
OATP1B1 inhibitior + 0.8695 86.95%
OATP1B3 inhibitior + 0.9184 91.84%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7543 75.43%
P-glycoprotein inhibitior + 0.7479 74.79%
P-glycoprotein substrate + 0.6086 60.86%
CYP3A4 substrate + 0.6935 69.35%
CYP2C9 substrate - 0.8128 81.28%
CYP2D6 substrate - 0.7760 77.60%
CYP3A4 inhibition - 0.9177 91.77%
CYP2C9 inhibition - 0.7831 78.31%
CYP2C19 inhibition - 0.7335 73.35%
CYP2D6 inhibition - 0.8773 87.73%
CYP1A2 inhibition - 0.7626 76.26%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.6004 60.04%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) + 0.5400 54.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9160 91.60%
Skin irritation - 0.7274 72.74%
Skin corrosion - 0.8532 85.32%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4390 43.90%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.5541 55.41%
skin sensitisation - 0.8055 80.55%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8626 86.26%
Acute Oral Toxicity (c) III 0.5829 58.29%
Estrogen receptor binding + 0.7250 72.50%
Androgen receptor binding + 0.7839 78.39%
Thyroid receptor binding - 0.5241 52.41%
Glucocorticoid receptor binding + 0.7247 72.47%
Aromatase binding + 0.6513 65.13%
PPAR gamma + 0.6837 68.37%
Honey bee toxicity - 0.6799 67.99%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5255 52.55%
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 98.69% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.52% 97.25%
CHEMBL2179 P04062 Beta-glucocerebrosidase 95.14% 85.31%
CHEMBL2581 P07339 Cathepsin D 94.40% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 94.23% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.39% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.04% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.23% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.06% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.29% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.95% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.32% 89.05%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.15% 96.00%
CHEMBL1937 Q92769 Histone deacetylase 2 85.08% 94.75%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.23% 94.66%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.77% 96.77%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.15% 93.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.92% 98.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.75% 94.45%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.27% 96.90%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.18% 100.00%

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 9987489
LOTUS LTS0206335
wikiData Q104401475