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3-acetyloxy-1,11-dihydroxy-10-methyl-17-[1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-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 897a8dd0-52f0-46e5-b2c8-2ed77df86d78
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives
IUPAC Name 3-acetyloxy-1,11-dihydroxy-10-methyl-17-[1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
SMILES (Canonical) CC(C)C(C)C1(CC1C(C)C2CCC3C2(CC(C4C3CC=C5C4(C(CC(C5)OC(=O)C)O)C)O)C(=O)O)C
SMILES (Isomeric) CC(C)C(C)C1(CC1C(C)C2CCC3C2(CC(C4C3CC=C5C4(C(CC(C5)OC(=O)C)O)C)O)C(=O)O)C
InChI InChI=1S/C32H50O6/c1-16(2)18(4)30(6)14-25(30)17(3)23-10-11-24-22-9-8-20-12-21(38-19(5)33)13-27(35)31(20,7)28(22)26(34)15-32(23,24)29(36)37/h8,16-18,21-28,34-35H,9-15H2,1-7H3,(H,36,37)
InChI Key DZXQTTROFDWABI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H50O6
Molecular Weight 530.70 g/mol
Exact Mass 530.36073931 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.46
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 6

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-[1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-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 + 0.9939 99.39%
Caco-2 - 0.7871 78.71%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8659 86.59%
OATP2B1 inhibitior - 0.8578 85.78%
OATP1B1 inhibitior + 0.8756 87.56%
OATP1B3 inhibitior - 0.3962 39.62%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6603 66.03%
BSEP inhibitior + 0.7559 75.59%
P-glycoprotein inhibitior + 0.5979 59.79%
P-glycoprotein substrate + 0.6281 62.81%
CYP3A4 substrate + 0.7139 71.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8675 86.75%
CYP3A4 inhibition - 0.8244 82.44%
CYP2C9 inhibition - 0.7377 73.77%
CYP2C19 inhibition - 0.8920 89.20%
CYP2D6 inhibition - 0.9590 95.90%
CYP1A2 inhibition - 0.7125 71.25%
CYP2C8 inhibition + 0.6154 61.54%
CYP inhibitory promiscuity - 0.8999 89.99%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6045 60.45%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.9421 94.21%
Skin irritation + 0.6326 63.26%
Skin corrosion - 0.9421 94.21%
Ames mutagenesis - 0.5844 58.44%
Human Ether-a-go-go-Related Gene inhibition - 0.5452 54.52%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.7283 72.83%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity + 0.4846 48.46%
Acute Oral Toxicity (c) I 0.7086 70.86%
Estrogen receptor binding + 0.7524 75.24%
Androgen receptor binding + 0.7209 72.09%
Thyroid receptor binding - 0.6278 62.78%
Glucocorticoid receptor binding + 0.6418 64.18%
Aromatase binding + 0.5919 59.19%
PPAR gamma + 0.5930 59.30%
Honey bee toxicity - 0.7103 71.03%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5055 50.55%
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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.70% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.39% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.25% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.08% 91.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 92.62% 94.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 90.87% 94.08%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 88.56% 97.53%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.40% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 87.34% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.08% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.35% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.74% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.63% 99.23%
CHEMBL5028 O14672 ADAM10 84.47% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.41% 97.09%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 84.31% 94.97%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.10% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.63% 95.89%
CHEMBL2581 P07339 Cathepsin D 83.41% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.20% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.60% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.88% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.29% 94.33%

Plants that contains it

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

Cross-Links

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PubChem 72803791
LOTUS LTS0249704
wikiData Q104992089