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ptilosteroid C

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 f273492e-fac4-495e-966a-e54f1552c974
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Sulfated steroids
IUPAC Name [(2S,3R,4R,5R,8R,9S,10R,13R,14S,15R,17R)-17-ethenyl-3,4,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H34O7S/c1-4-11-9-15(22)17-12-5-6-14-18(23)19(24)16(28-29(25,26)27)10-21(14,3)13(12)7-8-20(11,17)2/h4,11-19,22-24H,1,5-10H2,2-3H3,(H,25,26,27)/t11-,12+,13-,14-,15+,16-,17+,18+,19-,20+,21+/m0/s1
InChI Key KFOPOXHOEMKJHW-NCHXZLGNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C21H34O7S
Molecular Weight 430.60 g/mol
Exact Mass 430.20252459 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.93
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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5alpha-pregn-20-en-2beta,3beta,4beta,15beta-tetrol 2-sulfate
CHEBI:187984
LMST02030214
[(2S,3R,4R,5R,8R,9S,10R,13R,14S,15R,17R)-17-ethenyl-3,4,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] hydrogen sulate

2D Structure

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2D Structure of ptilosteroid C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9341 93.41%
Caco-2 - 0.7897 78.97%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.4031 40.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8819 88.19%
OATP1B3 inhibitior + 0.9173 91.73%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.6404 64.04%
P-glycoprotein inhibitior - 0.7514 75.14%
P-glycoprotein substrate - 0.6957 69.57%
CYP3A4 substrate + 0.7393 73.93%
CYP2C9 substrate - 0.8106 81.06%
CYP2D6 substrate - 0.7890 78.90%
CYP3A4 inhibition - 0.9173 91.73%
CYP2C9 inhibition - 0.8304 83.04%
CYP2C19 inhibition - 0.7361 73.61%
CYP2D6 inhibition - 0.8937 89.37%
CYP1A2 inhibition - 0.7600 76.00%
CYP2C8 inhibition - 0.6500 65.00%
CYP inhibitory promiscuity - 0.9315 93.15%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) + 0.5696 56.96%
Carcinogenicity (trinary) Non-required 0.6048 60.48%
Eye corrosion - 0.9531 95.31%
Eye irritation - 0.9734 97.34%
Skin irritation - 0.7364 73.64%
Skin corrosion - 0.8219 82.19%
Ames mutagenesis - 0.7754 77.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6669 66.69%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.6074 60.74%
skin sensitisation - 0.8113 81.13%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6885 68.85%
Acute Oral Toxicity (c) III 0.5877 58.77%
Estrogen receptor binding + 0.6410 64.10%
Androgen receptor binding + 0.6764 67.64%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6298 62.98%
Aromatase binding + 0.6551 65.51%
PPAR gamma - 0.6030 60.30%
Honey bee toxicity + 0.5864 58.64%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.7700 77.00%
Fish aquatic toxicity + 0.9975 99.75%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.91% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.83% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.99% 95.93%
CHEMBL2179 P04062 Beta-glucocerebrosidase 94.21% 85.31%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.92% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.20% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.33% 96.77%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.13% 91.03%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.79% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.37% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.63% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.44% 97.25%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.34% 95.58%
CHEMBL340 P08684 Cytochrome P450 3A4 86.73% 91.19%
CHEMBL4302 P08183 P-glycoprotein 1 86.71% 92.98%
CHEMBL221 P23219 Cyclooxygenase-1 86.43% 90.17%
CHEMBL1871 P10275 Androgen Receptor 86.31% 96.43%
CHEMBL204 P00734 Thrombin 86.06% 96.01%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.20% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.96% 92.94%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 83.81% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 82.57% 95.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.33% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.34% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.23% 93.04%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.17% 99.18%

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 42640649
LOTUS LTS0153649
wikiData Q76545342