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[2-Hydroxy-12-methoxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-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 8247e734-02b2-443f-b65d-fca378803948
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name [2-hydroxy-12-methoxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H50O6S/c1-18(2)19(3)10-11-20(4)22-13-14-23-21-12-15-26-29(5,6)28(37-38(33,34)35)25(32)17-30(26,7)24(21)16-27(36-9)31(22,23)8/h12,16,18,20,22-23,25-28,32H,3,10-11,13-15,17H2,1-2,4-9H3,(H,33,34,35)
InChI Key WUTCIYAEVCFZHD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H50O6S
Molecular Weight 550.80 g/mol
Exact Mass 550.33281048 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 6.53
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-Hydroxy-12-methoxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-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 + 0.9737 97.37%
Caco-2 - 0.7122 71.22%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.3955 39.55%
OATP2B1 inhibitior - 0.7130 71.30%
OATP1B1 inhibitior + 0.8651 86.51%
OATP1B3 inhibitior + 0.9150 91.50%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6751 67.51%
P-glycoprotein inhibitior + 0.6795 67.95%
P-glycoprotein substrate + 0.6449 64.49%
CYP3A4 substrate + 0.6906 69.06%
CYP2C9 substrate - 0.8199 81.99%
CYP2D6 substrate - 0.8091 80.91%
CYP3A4 inhibition - 0.8907 89.07%
CYP2C9 inhibition - 0.7755 77.55%
CYP2C19 inhibition - 0.7278 72.78%
CYP2D6 inhibition - 0.8730 87.30%
CYP1A2 inhibition - 0.7795 77.95%
CYP2C8 inhibition + 0.5204 52.04%
CYP inhibitory promiscuity - 0.7167 71.67%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) + 0.5800 58.00%
Carcinogenicity (trinary) Non-required 0.6410 64.10%
Eye corrosion - 0.9825 98.25%
Eye irritation - 0.9402 94.02%
Skin irritation - 0.7451 74.51%
Skin corrosion - 0.8686 86.86%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6677 66.77%
Micronuclear + 0.6100 61.00%
Hepatotoxicity + 0.5035 50.35%
skin sensitisation - 0.8077 80.77%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6572 65.72%
Acute Oral Toxicity (c) III 0.5852 58.52%
Estrogen receptor binding + 0.6156 61.56%
Androgen receptor binding + 0.6847 68.47%
Thyroid receptor binding + 0.5431 54.31%
Glucocorticoid receptor binding + 0.7039 70.39%
Aromatase binding + 0.6270 62.70%
PPAR gamma + 0.5885 58.85%
Honey bee toxicity - 0.6278 62.78%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5455 54.55%
Fish aquatic toxicity + 0.9969 99.69%

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 98.46% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.09% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.23% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.56% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.30% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.12% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.66% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.20% 85.31%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.04% 91.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.57% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.32% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.70% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.18% 100.00%
CHEMBL4444 P04070 Vitamin K-dependent protein C 86.51% 93.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.96% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 82.73% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.31% 94.33%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.87% 90.24%
CHEMBL3401 O75469 Pregnane X receptor 80.42% 94.73%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.08% 91.07%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.04% 82.69%

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 85164438
LOTUS LTS0265294
wikiData Q104200656