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[16-Acetyloxy-17-(5,6-dimethylhept-3-en-2-yl)-7,11-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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 d2f3ad5a-9409-4850-8011-97658a278007
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [16-acetyloxy-17-(5,6-dimethylhept-3-en-2-yl)-7,11-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H50O7/c1-16(2)17(3)9-10-18(4)27-25(39-20(6)34)14-22-26-28(24(35)15-32(22,27)8)31(7)12-11-21(38-19(5)33)13-23(31)29(36)30(26)37/h9-10,16-18,21-28,30,35,37H,11-15H2,1-8H3
InChI Key HIAPXWJJHDBINR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H50O7
Molecular Weight 546.70 g/mol
Exact Mass 546.35565393 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 4.72
H-Bond Acceptor 7
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 [16-Acetyloxy-17-(5,6-dimethylhept-3-en-2-yl)-7,11-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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 + 0.9817 98.17%
Caco-2 - 0.7430 74.30%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8323 83.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8554 85.54%
OATP1B3 inhibitior + 0.8718 87.18%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8091 80.91%
P-glycoprotein inhibitior + 0.7203 72.03%
P-glycoprotein substrate - 0.6049 60.49%
CYP3A4 substrate + 0.7321 73.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8642 86.42%
CYP3A4 inhibition - 0.7851 78.51%
CYP2C9 inhibition - 0.9146 91.46%
CYP2C19 inhibition - 0.8950 89.50%
CYP2D6 inhibition - 0.9582 95.82%
CYP1A2 inhibition - 0.8197 81.97%
CYP2C8 inhibition - 0.5934 59.34%
CYP inhibitory promiscuity - 0.9528 95.28%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6731 67.31%
Eye corrosion - 0.9937 99.37%
Eye irritation - 0.9318 93.18%
Skin irritation + 0.6905 69.05%
Skin corrosion - 0.9448 94.48%
Ames mutagenesis - 0.7070 70.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4044 40.44%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5501 55.01%
skin sensitisation - 0.7641 76.41%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.5845 58.45%
Acute Oral Toxicity (c) III 0.5631 56.31%
Estrogen receptor binding + 0.8052 80.52%
Androgen receptor binding + 0.6856 68.56%
Thyroid receptor binding - 0.5946 59.46%
Glucocorticoid receptor binding + 0.6056 60.56%
Aromatase binding + 0.5502 55.02%
PPAR gamma + 0.6210 62.10%
Honey bee toxicity - 0.6917 69.17%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9951 99.51%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.34% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.75% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.13% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.94% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.30% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.69% 95.56%
CHEMBL2581 P07339 Cathepsin D 90.45% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.43% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.14% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 88.62% 91.19%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.34% 94.08%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.21% 96.77%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 87.09% 94.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.89% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.79% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 85.97% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.91% 100.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.59% 94.62%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.55% 95.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.50% 97.14%
CHEMBL1937 Q92769 Histone deacetylase 2 84.08% 94.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.63% 91.07%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 82.96% 94.97%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.89% 89.00%
CHEMBL5028 O14672 ADAM10 82.39% 97.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.36% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.35% 86.33%

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 85123854
LOTUS LTS0175446
wikiData Q104167890