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[3,5,6-Trihydroxy-10-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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 5ceac824-bca9-4d9d-95c9-0c1f38885001
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name [3,5,6-trihydroxy-10-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
SMILES (Canonical) CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)COC(=O)C
SMILES (Isomeric) CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)COC(=O)C
InChI InChI=1S/C29H50O5/c1-18(2)7-6-8-19(3)23-9-10-25-22-15-26(32)29(33)16-21(31)11-13-27(29,5)24(22)12-14-28(23,25)17-34-20(4)30/h18-19,21-26,31-33H,6-17H2,1-5H3
InChI Key INNUJNVZOJGGPL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H50O5
Molecular Weight 478.70 g/mol
Exact Mass 478.36582469 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.10
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,5,6-Trihydroxy-10-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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 + 0.9404 94.04%
Caco-2 - 0.6396 63.96%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8379 83.79%
OATP2B1 inhibitior - 0.5687 56.87%
OATP1B1 inhibitior + 0.8866 88.66%
OATP1B3 inhibitior + 0.8814 88.14%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9292 92.92%
BSEP inhibitior + 0.7971 79.71%
P-glycoprotein inhibitior - 0.5856 58.56%
P-glycoprotein substrate + 0.6336 63.36%
CYP3A4 substrate + 0.7330 73.30%
CYP2C9 substrate - 0.8214 82.14%
CYP2D6 substrate - 0.8538 85.38%
CYP3A4 inhibition - 0.9165 91.65%
CYP2C9 inhibition - 0.7810 78.10%
CYP2C19 inhibition - 0.8660 86.60%
CYP2D6 inhibition - 0.9687 96.87%
CYP1A2 inhibition - 0.8167 81.67%
CYP2C8 inhibition + 0.5069 50.69%
CYP inhibitory promiscuity - 0.9560 95.60%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7209 72.09%
Eye corrosion - 0.9939 99.39%
Eye irritation - 0.9187 91.87%
Skin irritation - 0.5357 53.57%
Skin corrosion - 0.9585 95.85%
Ames mutagenesis - 0.5237 52.37%
Human Ether-a-go-go-Related Gene inhibition - 0.3798 37.98%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6201 62.01%
skin sensitisation - 0.8836 88.36%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7664 76.64%
Acute Oral Toxicity (c) III 0.4815 48.15%
Estrogen receptor binding + 0.6612 66.12%
Androgen receptor binding + 0.7886 78.86%
Thyroid receptor binding - 0.5241 52.41%
Glucocorticoid receptor binding + 0.7334 73.34%
Aromatase binding + 0.6355 63.55%
PPAR gamma - 0.5087 50.87%
Honey bee toxicity - 0.7190 71.90%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5045 50.45%
Fish aquatic toxicity + 0.9805 98.05%

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 99.24% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.20% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.47% 94.45%
CHEMBL2179 P04062 Beta-glucocerebrosidase 95.68% 85.31%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.13% 82.69%
CHEMBL299 P17252 Protein kinase C alpha 93.26% 98.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.90% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.30% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.15% 96.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.77% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.75% 91.11%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.23% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.85% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.42% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 86.99% 95.93%
CHEMBL2581 P07339 Cathepsin D 85.65% 98.95%
CHEMBL236 P41143 Delta opioid receptor 85.49% 99.35%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.96% 94.00%
CHEMBL2996 Q05655 Protein kinase C delta 84.93% 97.79%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.05% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 83.68% 91.19%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 83.59% 91.65%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.97% 94.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.68% 93.56%
CHEMBL238 Q01959 Dopamine transporter 82.65% 95.88%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.28% 95.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.22% 97.29%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.93% 89.50%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 81.68% 97.86%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.33% 98.05%
CHEMBL2514 O95665 Neurotensin receptor 2 80.61% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.60% 100.00%
CHEMBL5028 O14672 ADAM10 80.29% 97.50%

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 73836882
LOTUS LTS0136692
wikiData Q105116296