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methyl 2-(3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoate

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 85f5515b-ed8e-4035-8371-99784f7d65df
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives
IUPAC Name methyl 2-(3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoate
SMILES (Canonical) CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)O)C(=O)OC
SMILES (Isomeric) CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)O)C(=O)OC
InChI InChI=1S/C32H50O4/c1-19(2)20(3)10-11-21(28(35)36-9)27-24(33)18-32(8)23-12-13-25-29(4,5)26(34)15-16-30(25,6)22(23)14-17-31(27,32)7/h12,14,19,21,24-27,33-34H,3,10-11,13,15-18H2,1-2,4-9H3
InChI Key BFNNTYPTOMHXQS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H50O4
Molecular Weight 498.70 g/mol
Exact Mass 498.37091007 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 6.70
Atomic LogP (AlogP) 6.63
H-Bond Acceptor 4
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 methyl 2-(3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9932 99.32%
Caco-2 + 0.8119 81.19%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8277 82.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8941 89.41%
OATP1B3 inhibitior - 0.6080 60.80%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8896 88.96%
P-glycoprotein inhibitior + 0.6353 63.53%
P-glycoprotein substrate - 0.5127 51.27%
CYP3A4 substrate + 0.6914 69.14%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8689 86.89%
CYP3A4 inhibition - 0.7677 76.77%
CYP2C9 inhibition - 0.7520 75.20%
CYP2C19 inhibition - 0.8628 86.28%
CYP2D6 inhibition - 0.9463 94.63%
CYP1A2 inhibition - 0.8591 85.91%
CYP2C8 inhibition + 0.5147 51.47%
CYP inhibitory promiscuity - 0.8090 80.90%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7093 70.93%
Eye corrosion - 0.9938 99.38%
Eye irritation - 0.9358 93.58%
Skin irritation + 0.5769 57.69%
Skin corrosion - 0.9583 95.83%
Ames mutagenesis - 0.7415 74.15%
Human Ether-a-go-go-Related Gene inhibition - 0.4347 43.47%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5590 55.90%
skin sensitisation - 0.7422 74.22%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7203 72.03%
Acute Oral Toxicity (c) III 0.5073 50.73%
Estrogen receptor binding + 0.7400 74.00%
Androgen receptor binding + 0.7389 73.89%
Thyroid receptor binding + 0.6832 68.32%
Glucocorticoid receptor binding + 0.7965 79.65%
Aromatase binding + 0.7227 72.27%
PPAR gamma + 0.5512 55.12%
Honey bee toxicity - 0.7051 70.51%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9973 99.73%

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 98.32% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.04% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.63% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.16% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 94.69% 90.17%
CHEMBL2581 P07339 Cathepsin D 94.32% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.40% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.76% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.46% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.43% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 85.64% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.45% 82.69%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.03% 94.33%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.73% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.73% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.60% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.59% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 83.52% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.73% 95.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.37% 98.05%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.24% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.47% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.07% 95.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.94% 91.24%

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 543874
LOTUS LTS0274201
wikiData Q104934558