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[12-acetyloxy-3,7,11-trihydroxy-10,13-dimethyl-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]phenanthren-15-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 ac329135-3619-42c9-8787-9065fafa49c4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives
IUPAC Name [12-acetyloxy-3,7,11-trihydroxy-10,13-dimethyl-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]phenanthren-15-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H54O7/c1-16(2)18(4)33(8)15-24(33)17(3)23-14-26(40-19(5)35)28-27-25(38)13-21-12-22(37)10-11-32(21,7)29(27)30(39)31(34(23,28)9)41-20(6)36/h13,16-18,22-31,37-39H,10-12,14-15H2,1-9H3
InChI Key PBGIWVYQPIDSJK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H54O7
Molecular Weight 574.80 g/mol
Exact Mass 574.38695406 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 4.91
H-Bond Acceptor 7
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 [12-acetyloxy-3,7,11-trihydroxy-10,13-dimethyl-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]phenanthren-15-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 + 0.9922 99.22%
Caco-2 - 0.7584 75.84%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8759 87.59%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8670 86.70%
OATP1B3 inhibitior - 0.3170 31.70%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6103 61.03%
BSEP inhibitior + 0.8533 85.33%
P-glycoprotein inhibitior + 0.7102 71.02%
P-glycoprotein substrate + 0.6172 61.72%
CYP3A4 substrate + 0.6888 68.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8465 84.65%
CYP3A4 inhibition - 0.8120 81.20%
CYP2C9 inhibition - 0.7653 76.53%
CYP2C19 inhibition - 0.8839 88.39%
CYP2D6 inhibition - 0.9434 94.34%
CYP1A2 inhibition - 0.8085 80.85%
CYP2C8 inhibition + 0.6072 60.72%
CYP inhibitory promiscuity - 0.8968 89.68%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6493 64.93%
Eye corrosion - 0.9936 99.36%
Eye irritation - 0.9217 92.17%
Skin irritation + 0.6461 64.61%
Skin corrosion - 0.9470 94.70%
Ames mutagenesis - 0.5729 57.29%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.7235 72.35%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity + 0.6076 60.76%
Acute Oral Toxicity (c) III 0.4698 46.98%
Estrogen receptor binding + 0.6914 69.14%
Androgen receptor binding + 0.6615 66.15%
Thyroid receptor binding - 0.5599 55.99%
Glucocorticoid receptor binding + 0.6362 63.62%
Aromatase binding + 0.6664 66.64%
PPAR gamma + 0.6477 64.77%
Honey bee toxicity - 0.5958 59.58%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6055 60.55%
Fish aquatic toxicity + 0.9971 99.71%

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 98.48% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.49% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.24% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.29% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.93% 96.77%
CHEMBL221 P23219 Cyclooxygenase-1 92.72% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.27% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.62% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.20% 97.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 88.13% 94.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.48% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.94% 82.69%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 85.01% 97.53%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.98% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.97% 100.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.30% 94.62%
CHEMBL5028 O14672 ADAM10 82.99% 97.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.82% 85.14%
CHEMBL5255 O00206 Toll-like receptor 4 81.54% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.39% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 80.63% 91.19%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.46% 94.97%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.22% 94.23%

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 73837346
LOTUS LTS0167326
wikiData Q105205164