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(1S,3R,9S,10R,13R,14R,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol

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 89cdbb99-24c3-4907-8224-f6aada37768f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (1S,3R,9S,10R,13R,14R,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
SMILES (Canonical) CCC(CC(C(C)C1CCC2C1(CCC3C2=CC=C4C3(C(CC(C4)O)O)C)C)O)C(C)C
SMILES (Isomeric) CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3([C@H](C[C@@H](C4)O)O)C)C)O)C(C)C
InChI InChI=1S/C29H48O3/c1-7-19(17(2)3)14-26(31)18(4)23-10-11-24-22-9-8-20-15-21(30)16-27(32)29(20,6)25(22)12-13-28(23,24)5/h8-9,17-19,21,23-27,30-32H,7,10-16H2,1-6H3/t18-,19+,21+,23+,24-,25-,26+,27-,28+,29-/m0/s1
InChI Key OWROHHRSBZVPJR-MSGONQDFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H48O3
Molecular Weight 444.70 g/mol
Exact Mass 444.36034539 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 6.40
Atomic LogP (AlogP) 5.89
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3R,9S,10R,13R,14R,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9956 99.56%
Caco-2 + 0.4911 49.11%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.6014 60.14%
OATP2B1 inhibitior - 0.8624 86.24%
OATP1B1 inhibitior + 0.7207 72.07%
OATP1B3 inhibitior + 0.9805 98.05%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8091 80.91%
P-glycoprotein inhibitior - 0.5655 56.55%
P-glycoprotein substrate + 0.6936 69.36%
CYP3A4 substrate + 0.6464 64.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7337 73.37%
CYP3A4 inhibition - 0.7442 74.42%
CYP2C9 inhibition - 0.8709 87.09%
CYP2C19 inhibition - 0.8394 83.94%
CYP2D6 inhibition - 0.9210 92.10%
CYP1A2 inhibition - 0.8998 89.98%
CYP2C8 inhibition - 0.5783 57.83%
CYP inhibitory promiscuity + 0.6058 60.58%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5899 58.99%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9652 96.52%
Skin irritation + 0.5803 58.03%
Skin corrosion - 0.9390 93.90%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7192 71.92%
Micronuclear - 0.9200 92.00%
Hepatotoxicity + 0.5948 59.48%
skin sensitisation - 0.6513 65.13%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.9081 90.81%
Acute Oral Toxicity (c) I 0.6923 69.23%
Estrogen receptor binding + 0.7676 76.76%
Androgen receptor binding + 0.7289 72.89%
Thyroid receptor binding + 0.6477 64.77%
Glucocorticoid receptor binding + 0.7113 71.13%
Aromatase binding - 0.5544 55.44%
PPAR gamma - 0.4880 48.80%
Honey bee toxicity - 0.8074 80.74%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9897 98.97%

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 98.08% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.65% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 96.45% 95.93%
CHEMBL2581 P07339 Cathepsin D 94.56% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.52% 97.09%
CHEMBL1977 P11473 Vitamin D receptor 93.33% 99.43%
CHEMBL242 Q92731 Estrogen receptor beta 91.53% 98.35%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.20% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.65% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.17% 82.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.07% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 87.99% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.00% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.42% 92.86%
CHEMBL206 P03372 Estrogen receptor alpha 84.22% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.96% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 83.41% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.18% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.92% 93.56%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 82.91% 87.16%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.81% 90.71%

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 11561352
LOTUS LTS0261590
wikiData Q105202225