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3-acetyloxy-1,11-dihydroxy-10-methyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid

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 a41a1105-1550-43de-9fee-4414e3f2621c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name 3-acetyloxy-1,11-dihydroxy-10-methyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H46O6/c1-16(2)17(3)7-8-18(4)23-11-12-24-22-10-9-20-13-21(36-19(5)31)14-26(33)29(20,6)27(22)25(32)15-30(23,24)28(34)35/h9,16,18,21-27,32-33H,3,7-8,10-15H2,1-2,4-6H3,(H,34,35)
InChI Key KXIOSDNSPNDLOE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O6
Molecular Weight 502.70 g/mol
Exact Mass 502.32943918 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 5.13
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-acetyloxy-1,11-dihydroxy-10-methyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9922 99.22%
Caco-2 - 0.7878 78.78%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8423 84.23%
OATP2B1 inhibitior - 0.5730 57.30%
OATP1B1 inhibitior + 0.8587 85.87%
OATP1B3 inhibitior - 0.5723 57.23%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7032 70.32%
BSEP inhibitior + 0.8916 89.16%
P-glycoprotein inhibitior + 0.5723 57.23%
P-glycoprotein substrate + 0.6460 64.60%
CYP3A4 substrate + 0.7304 73.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8675 86.75%
CYP3A4 inhibition - 0.7105 71.05%
CYP2C9 inhibition - 0.8143 81.43%
CYP2C19 inhibition - 0.8699 86.99%
CYP2D6 inhibition - 0.9606 96.06%
CYP1A2 inhibition - 0.8534 85.34%
CYP2C8 inhibition + 0.6219 62.19%
CYP inhibitory promiscuity - 0.8746 87.46%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6733 67.33%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9492 94.92%
Skin irritation + 0.6612 66.12%
Skin corrosion - 0.9454 94.54%
Ames mutagenesis - 0.7159 71.59%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.7100 71.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.7765 77.65%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity + 0.4879 48.79%
Acute Oral Toxicity (c) I 0.7655 76.55%
Estrogen receptor binding + 0.8179 81.79%
Androgen receptor binding + 0.7167 71.67%
Thyroid receptor binding - 0.5267 52.67%
Glucocorticoid receptor binding + 0.7163 71.63%
Aromatase binding + 0.6466 64.66%
PPAR gamma + 0.5867 58.67%
Honey bee toxicity - 0.7004 70.04%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5355 53.55%
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 99.27% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.31% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.88% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.47% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.05% 95.89%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.48% 94.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.50% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 90.48% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.53% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.06% 100.00%
CHEMBL2581 P07339 Cathepsin D 89.01% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.94% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.63% 86.33%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.50% 94.08%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 84.73% 94.97%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.35% 93.56%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 84.19% 97.53%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 82.98% 87.16%
CHEMBL5028 O14672 ADAM10 82.77% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.45% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.21% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.02% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.94% 99.17%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.89% 89.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.25% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.60% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.48% 96.47%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 71346553
LOTUS LTS0224675
wikiData Q105147359