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(3S,5R,6R,9S,10R,13R,14R,17R)-6-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-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 4855a90d-22f8-4be8-8402-0cfaf237d7b5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name (3S,5R,6R,9S,10R,13R,14R,17R)-6-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol
SMILES (Canonical) CC(C)CCCC(C)C1CCC2C1(CCC3C2=CC(C4(C3(CCC(C4)O)C)O)OC)C
SMILES (Isomeric) C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)OC)C
InChI InChI=1S/C28H48O3/c1-18(2)8-7-9-19(3)22-10-11-23-21-16-25(31-6)28(30)17-20(29)12-15-27(28,5)24(21)13-14-26(22,23)4/h16,18-20,22-25,29-30H,7-15,17H2,1-6H3/t19-,20+,22-,23+,24+,25-,26-,27-,28+/m1/s1
InChI Key OSTVPVPQEYXOIN-LTKLCSPJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H48O3
Molecular Weight 432.70 g/mol
Exact Mass 432.36034539 g/mol
Topological Polar Surface Area (TPSA) 49.70 Ų
XlogP 6.70
Atomic LogP (AlogP) 6.13
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9925 99.25%
Caco-2 + 0.5951 59.51%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.6313 63.13%
OATP2B1 inhibitior - 0.5783 57.83%
OATP1B1 inhibitior + 0.8847 88.47%
OATP1B3 inhibitior + 0.9244 92.44%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.5212 52.12%
P-glycoprotein inhibitior - 0.6390 63.90%
P-glycoprotein substrate + 0.6536 65.36%
CYP3A4 substrate + 0.6911 69.11%
CYP2C9 substrate - 0.5858 58.58%
CYP2D6 substrate - 0.7447 74.47%
CYP3A4 inhibition - 0.8682 86.82%
CYP2C9 inhibition - 0.6617 66.17%
CYP2C19 inhibition - 0.5898 58.98%
CYP2D6 inhibition - 0.9293 92.93%
CYP1A2 inhibition - 0.8233 82.33%
CYP2C8 inhibition - 0.7311 73.11%
CYP inhibitory promiscuity - 0.6548 65.48%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6312 63.12%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9618 96.18%
Skin irritation - 0.5207 52.07%
Skin corrosion - 0.9429 94.29%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6638 66.38%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6421 64.21%
skin sensitisation - 0.7715 77.15%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.8681 86.81%
Acute Oral Toxicity (c) I 0.4329 43.29%
Estrogen receptor binding + 0.7663 76.63%
Androgen receptor binding + 0.6358 63.58%
Thyroid receptor binding + 0.6381 63.81%
Glucocorticoid receptor binding + 0.7969 79.69%
Aromatase binding + 0.5399 53.99%
PPAR gamma + 0.5527 55.27%
Honey bee toxicity - 0.8450 84.50%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9684 96.84%

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 98.72% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.83% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.93% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.93% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.92% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 94.25% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.13% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.21% 85.31%
CHEMBL1937 Q92769 Histone deacetylase 2 90.61% 94.75%
CHEMBL2581 P07339 Cathepsin D 89.03% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.99% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.84% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.72% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.82% 100.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 83.53% 95.00%
CHEMBL226 P30542 Adenosine A1 receptor 82.75% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.58% 93.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.27% 92.62%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.20% 93.99%
CHEMBL2885 P07451 Carbonic anhydrase III 81.15% 87.45%
CHEMBL1871 P10275 Androgen Receptor 80.97% 96.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.79% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.62% 96.38%

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 14159784
LOTUS LTS0121696
wikiData Q105199324