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[(3S,5R,6R,9S,10R,13R,14R,17R)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 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 0df611a2-b267-4943-ac9e-ff017703b70f
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-acetyloxy-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical) CC(C)CCCC(C)C1CCC2C1(CCC3C2=CC(C4(C3(CCC(C4)OC(=O)C)C)O)OC(=O)C)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)OC(=O)C)C)O)OC(=O)C)C
InChI InChI=1S/C31H50O5/c1-19(2)9-8-10-20(3)25-11-12-26-24-17-28(36-22(5)33)31(34)18-23(35-21(4)32)13-16-30(31,7)27(24)14-15-29(25,26)6/h17,19-20,23,25-28,34H,8-16,18H2,1-7H3/t20-,23+,25-,26+,27+,28-,29-,30-,31+/m1/s1
InChI Key UOCOGBJFHRYSFK-VGEXHSEJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H50O5
Molecular Weight 502.70 g/mol
Exact Mass 502.36582469 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 7.30
Atomic LogP (AlogP) 6.62
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 7

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-acetyloxy-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9938 99.38%
Caco-2 - 0.6310 63.10%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8637 86.37%
OATP2B1 inhibitior - 0.7115 71.15%
OATP1B1 inhibitior + 0.9004 90.04%
OATP1B3 inhibitior - 0.3583 35.83%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6782 67.82%
BSEP inhibitior + 0.9416 94.16%
P-glycoprotein inhibitior + 0.7192 71.92%
P-glycoprotein substrate + 0.5688 56.88%
CYP3A4 substrate + 0.7078 70.78%
CYP2C9 substrate - 0.7912 79.12%
CYP2D6 substrate - 0.8744 87.44%
CYP3A4 inhibition - 0.7655 76.55%
CYP2C9 inhibition - 0.8100 81.00%
CYP2C19 inhibition - 0.7300 73.00%
CYP2D6 inhibition - 0.9579 95.79%
CYP1A2 inhibition - 0.8560 85.60%
CYP2C8 inhibition - 0.7099 70.99%
CYP inhibitory promiscuity - 0.9068 90.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6584 65.84%
Eye corrosion - 0.9936 99.36%
Eye irritation - 0.9344 93.44%
Skin irritation + 0.7330 73.30%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5402 54.02%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.6653 66.53%
skin sensitisation - 0.8297 82.97%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8326 83.26%
Acute Oral Toxicity (c) I 0.3632 36.32%
Estrogen receptor binding + 0.8326 83.26%
Androgen receptor binding + 0.6345 63.45%
Thyroid receptor binding - 0.5321 53.21%
Glucocorticoid receptor binding + 0.7558 75.58%
Aromatase binding + 0.6469 64.69%
PPAR gamma + 0.6392 63.92%
Honey bee toxicity - 0.8591 85.91%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6550 65.50%
Fish aquatic toxicity + 0.9968 99.68%

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 98.86% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.62% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.18% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 97.37% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.64% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.80% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.19% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.07% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.74% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.53% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.19% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 86.38% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.70% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.64% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.14% 95.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.92% 97.50%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.62% 85.31%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.29% 94.33%

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 15024158
LOTUS LTS0072647
wikiData Q105276264