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[(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1,3,11-triacetyloxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate

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 5bcb0177-55b8-4699-80f4-375205526d5c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1,3,11-triacetyloxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H54O8/c1-20(2)21(3)10-11-22(4)30-14-15-31-29-13-12-27-16-28(42-24(6)38)17-33(44-26(8)40)35(27,9)34(29)32(43-25(7)39)18-36(30,31)19-41-23(5)37/h12,20,22,28-34H,3,10-11,13-19H2,1-2,4-9H3/t22-,28-,29+,30-,31+,32-,33+,34-,35-,36+/m1/s1
InChI Key FAUMJPPMMBRGLP-KTMABSLKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H54O8
Molecular Weight 614.80 g/mol
Exact Mass 614.38186868 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 7.40
Atomic LogP (AlogP) 6.75
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1,3,11-triacetyloxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9950 99.50%
Caco-2 - 0.7892 78.92%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8431 84.31%
OATP2B1 inhibitior - 0.7217 72.17%
OATP1B1 inhibitior + 0.8683 86.83%
OATP1B3 inhibitior - 0.2869 28.69%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9788 97.88%
P-glycoprotein inhibitior + 0.8437 84.37%
P-glycoprotein substrate + 0.6205 62.05%
CYP3A4 substrate + 0.7286 72.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.8324 83.24%
CYP2C9 inhibition - 0.7208 72.08%
CYP2C19 inhibition - 0.8096 80.96%
CYP2D6 inhibition - 0.9528 95.28%
CYP1A2 inhibition - 0.8290 82.90%
CYP2C8 inhibition + 0.6496 64.96%
CYP inhibitory promiscuity - 0.7853 78.53%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5774 57.74%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9128 91.28%
Skin irritation + 0.5248 52.48%
Skin corrosion - 0.9631 96.31%
Ames mutagenesis - 0.7037 70.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4082 40.82%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.7890 78.90%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.6049 60.49%
Acute Oral Toxicity (c) III 0.7102 71.02%
Estrogen receptor binding + 0.8335 83.35%
Androgen receptor binding + 0.6827 68.27%
Thyroid receptor binding - 0.5352 53.52%
Glucocorticoid receptor binding + 0.8089 80.89%
Aromatase binding + 0.7092 70.92%
PPAR gamma + 0.7186 71.86%
Honey bee toxicity - 0.6572 65.72%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5545 55.45%
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 99.39% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.26% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.33% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.18% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.70% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.39% 97.09%
CHEMBL2581 P07339 Cathepsin D 91.09% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.47% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.97% 99.17%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 88.16% 94.08%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 88.12% 91.65%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.16% 89.05%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.06% 94.62%
CHEMBL340 P08684 Cytochrome P450 3A4 87.05% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.87% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.09% 100.00%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 82.87% 97.53%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.61% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.38% 93.56%
CHEMBL5028 O14672 ADAM10 81.25% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.18% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.30% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.04% 95.56%

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 21668300
LOTUS LTS0039832
wikiData Q104992440