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17-(5,6-Dimethylhept-3-en-2-yl)-3-hydroxy-10,13-dimethyl-15-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one

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 1e4d800c-a164-40d5-aba6-476b49c7b87c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name 17-(5,6-dimethylhept-3-en-2-yl)-3-hydroxy-10,13-dimethyl-15-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
SMILES (Canonical) CC(C)C(C)C=CC(C)C1C(=O)C(C2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)OC5C(C(C(CO5)O)O)O
SMILES (Isomeric) CC(C)C(C)C=CC(C)C1C(=O)C(C2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)OC5C(C(C(CO5)O)O)O
InChI InChI=1S/C33H52O7/c1-17(2)18(3)7-8-19(4)25-28(37)30(40-31-29(38)27(36)24(35)16-39-31)26-22-10-9-20-15-21(34)11-13-32(20,5)23(22)12-14-33(25,26)6/h7-9,17-19,21-27,29-31,34-36,38H,10-16H2,1-6H3
InChI Key URNPTRUMGMTGCU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H52O7
Molecular Weight 560.80 g/mol
Exact Mass 560.37130399 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.02
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-(5,6-Dimethylhept-3-en-2-yl)-3-hydroxy-10,13-dimethyl-15-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9314 93.14%
Caco-2 - 0.7770 77.70%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8547 85.47%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8674 86.74%
OATP1B3 inhibitior + 0.8647 86.47%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7318 73.18%
BSEP inhibitior + 0.7607 76.07%
P-glycoprotein inhibitior + 0.6150 61.50%
P-glycoprotein substrate + 0.5320 53.20%
CYP3A4 substrate + 0.7444 74.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8579 85.79%
CYP3A4 inhibition - 0.9226 92.26%
CYP2C9 inhibition - 0.8215 82.15%
CYP2C19 inhibition - 0.8966 89.66%
CYP2D6 inhibition - 0.9229 92.29%
CYP1A2 inhibition - 0.7958 79.58%
CYP2C8 inhibition + 0.6441 64.41%
CYP inhibitory promiscuity - 0.9411 94.11%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6505 65.05%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9493 94.93%
Skin irritation + 0.5181 51.81%
Skin corrosion - 0.9380 93.80%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6828 68.28%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.5467 54.67%
skin sensitisation - 0.8712 87.12%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7829 78.29%
Acute Oral Toxicity (c) III 0.5159 51.59%
Estrogen receptor binding + 0.7555 75.55%
Androgen receptor binding + 0.7285 72.85%
Thyroid receptor binding - 0.5337 53.37%
Glucocorticoid receptor binding + 0.7286 72.86%
Aromatase binding + 0.6475 64.75%
PPAR gamma + 0.5753 57.53%
Honey bee toxicity - 0.6577 65.77%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9791 97.91%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.73% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.11% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 95.82% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.22% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.27% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 91.12% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.02% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.56% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.51% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.86% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.22% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.95% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.62% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.51% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.38% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.35% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.50% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.37% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.92% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.64% 91.07%
CHEMBL5028 O14672 ADAM10 83.39% 97.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.20% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.02% 99.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.76% 97.33%

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 75951547
LOTUS LTS0172551
wikiData Q105277883