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(1S,3S,6R,7S,10R,11R,14S,15S,16R)-11-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-17,18-dioxapentacyclo[14.2.1.01,6.07,15.010,14]nonadecan-3-ol

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 98210abc-e395-4f69-8959-33f27845fac9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name (1S,3S,6R,7S,10R,11R,14S,15S,16R)-11-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-17,18-dioxapentacyclo[14.2.1.01,6.07,15.010,14]nonadecan-3-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)21-9-10-22-25-23(12-13-26(21,22)5)27(6)14-11-20(29)15-28(27)16-24(25)30-31-28/h7-8,17-25,29H,9-16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,23-,24+,25-,26+,27+,28-/m0/s1
InChI Key POMQYGOTGJUISL-HHPINVIBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H46O3
Molecular Weight 430.70 g/mol
Exact Mass 430.34469533 g/mol
Topological Polar Surface Area (TPSA) 38.70 Ų
XlogP 7.50
Atomic LogP (AlogP) 6.55
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3S,6R,7S,10R,11R,14S,15S,16R)-11-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-17,18-dioxapentacyclo[14.2.1.01,6.07,15.010,14]nonadecan-3-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9943 99.43%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5103 51.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8111 81.11%
OATP1B3 inhibitior + 0.9166 91.66%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.6470 64.70%
P-glycoprotein inhibitior - 0.5750 57.50%
P-glycoprotein substrate - 0.6828 68.28%
CYP3A4 substrate + 0.7092 70.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7078 70.78%
CYP3A4 inhibition - 0.8554 85.54%
CYP2C9 inhibition - 0.7916 79.16%
CYP2C19 inhibition - 0.7263 72.63%
CYP2D6 inhibition - 0.9507 95.07%
CYP1A2 inhibition - 0.6831 68.31%
CYP2C8 inhibition + 0.4645 46.45%
CYP inhibitory promiscuity - 0.8814 88.14%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5012 50.12%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9614 96.14%
Skin irritation - 0.6082 60.82%
Skin corrosion - 0.8968 89.68%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6448 64.48%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.6075 60.75%
skin sensitisation - 0.7393 73.93%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5054 50.54%
Acute Oral Toxicity (c) III 0.4252 42.52%
Estrogen receptor binding + 0.8023 80.23%
Androgen receptor binding + 0.7394 73.94%
Thyroid receptor binding + 0.6260 62.60%
Glucocorticoid receptor binding + 0.6402 64.02%
Aromatase binding + 0.5777 57.77%
PPAR gamma + 0.5827 58.27%
Honey bee toxicity - 0.6976 69.76%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9719 97.19%

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
CHEMBL226 P30542 Adenosine A1 receptor 95.67% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.41% 97.25%
CHEMBL204 P00734 Thrombin 94.35% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.43% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.50% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.45% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.77% 82.69%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.67% 85.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.96% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 88.35% 90.17%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.32% 99.18%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.32% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.14% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.45% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.08% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.59% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.51% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.25% 96.61%
CHEMBL333 P08253 Matrix metalloproteinase-2 82.73% 96.31%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.20% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.32% 95.58%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 81.15% 97.86%
CHEMBL4072 P07858 Cathepsin B 81.11% 93.67%
CHEMBL242 Q92731 Estrogen receptor beta 80.92% 98.35%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.55% 92.86%

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 163004062
LOTUS LTS0239691
wikiData Q105212520