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[11-acetyloxy-2,3,5,6,9-pentahydroxy-13-methyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-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 afbabaf8-5a4f-4f2f-a9f4-b0b6094517f5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name [11-acetyloxy-2,3,5,6,9-pentahydroxy-13-methyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
SMILES (Canonical) CC(C)CCCC(C)C1CCC2C1(CC(C3(C2=CC(C4(C3(CC(C(C4)O)O)COC(=O)C)O)O)O)OC(=O)C)C
SMILES (Isomeric) CC(C)CCCC(C)C1CCC2C1(CC(C3(C2=CC(C4(C3(CC(C(C4)O)O)COC(=O)C)O)O)O)OC(=O)C)C
InChI InChI=1S/C31H50O9/c1-17(2)8-7-9-18(3)21-10-11-22-23-12-26(36)30(37)14-25(35)24(34)13-29(30,16-39-19(4)32)31(23,38)27(40-20(5)33)15-28(21,22)6/h12,17-18,21-22,24-27,34-38H,7-11,13-16H2,1-6H3
InChI Key IEPUHICXQDRRHN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H50O9
Molecular Weight 566.70 g/mol
Exact Mass 566.34548317 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.64
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [11-acetyloxy-2,3,5,6,9-pentahydroxy-13-methyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-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 + 0.9708 97.08%
Caco-2 - 0.7536 75.36%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8990 89.90%
OATP2B1 inhibitior - 0.7172 71.72%
OATP1B1 inhibitior + 0.8762 87.62%
OATP1B3 inhibitior + 0.8077 80.77%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7350 73.50%
BSEP inhibitior + 0.7295 72.95%
P-glycoprotein inhibitior + 0.6323 63.23%
P-glycoprotein substrate + 0.7193 71.93%
CYP3A4 substrate + 0.7066 70.66%
CYP2C9 substrate - 0.8092 80.92%
CYP2D6 substrate - 0.8650 86.50%
CYP3A4 inhibition - 0.9136 91.36%
CYP2C9 inhibition - 0.7604 76.04%
CYP2C19 inhibition - 0.9084 90.84%
CYP2D6 inhibition - 0.9493 94.93%
CYP1A2 inhibition - 0.9059 90.59%
CYP2C8 inhibition - 0.6540 65.40%
CYP inhibitory promiscuity - 0.9255 92.55%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7104 71.04%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9252 92.52%
Skin irritation + 0.5952 59.52%
Skin corrosion - 0.9517 95.17%
Ames mutagenesis - 0.7778 77.78%
Human Ether-a-go-go-Related Gene inhibition - 0.4237 42.37%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6922 69.22%
skin sensitisation - 0.9015 90.15%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6772 67.72%
Acute Oral Toxicity (c) III 0.5563 55.63%
Estrogen receptor binding + 0.7803 78.03%
Androgen receptor binding + 0.7249 72.49%
Thyroid receptor binding - 0.5463 54.63%
Glucocorticoid receptor binding + 0.6565 65.65%
Aromatase binding + 0.6356 63.56%
PPAR gamma + 0.5626 56.26%
Honey bee toxicity - 0.8424 84.24%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.9959 99.59%

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 99.22% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.07% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.19% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.09% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.03% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.25% 97.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.96% 85.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.82% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.75% 82.69%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.66% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.60% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 86.58% 90.17%
CHEMBL299 P17252 Protein kinase C alpha 86.14% 98.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.68% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.90% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.63% 93.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.05% 85.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.89% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.77% 99.17%
CHEMBL5028 O14672 ADAM10 80.78% 97.50%
CHEMBL1907 P15144 Aminopeptidase N 80.48% 93.31%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.39% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.11% 97.14%

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 14056615
LOTUS LTS0210573
wikiData Q105111920