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2-[[17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 2ddd9470-e461-4b4b-92f2-bbceddec7f7d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 2-[[17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CCC(C=CC(C)C1CCC2C1(CCC3C2CCC4=CC(CCC34C)OC5C(C(C(C(O5)CO)O)O)O)C)C(C)C
SMILES (Isomeric) CCC(C=CC(C)C1CCC2C1(CCC3C2CCC4=CC(CCC34C)OC5C(C(C(C(O5)CO)O)O)O)C)C(C)C
InChI InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-9,18,20-22,24-33,36-39H,7,10-17,19H2,1-6H3
InChI Key TVRMJWHLHMOUHI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H58O6
Molecular Weight 574.80 g/mol
Exact Mass 574.42333957 g/mol
Topological Polar Surface Area (TPSA) 99.40 Ų
XlogP 7.00
Atomic LogP (AlogP) 5.63
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8941 89.41%
Caco-2 - 0.8266 82.66%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7468 74.68%
OATP2B1 inhibitior - 0.8604 86.04%
OATP1B1 inhibitior + 0.8669 86.69%
OATP1B3 inhibitior + 0.8152 81.52%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.5789 57.89%
P-glycoprotein inhibitior + 0.6796 67.96%
P-glycoprotein substrate - 0.6418 64.18%
CYP3A4 substrate + 0.7240 72.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8283 82.83%
CYP3A4 inhibition - 0.7938 79.38%
CYP2C9 inhibition - 0.7682 76.82%
CYP2C19 inhibition - 0.8388 83.88%
CYP2D6 inhibition - 0.9187 91.87%
CYP1A2 inhibition - 0.8052 80.52%
CYP2C8 inhibition + 0.5398 53.98%
CYP inhibitory promiscuity - 0.7103 71.03%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6820 68.20%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9414 94.14%
Skin irritation - 0.5678 56.78%
Skin corrosion - 0.9452 94.52%
Ames mutagenesis - 0.8496 84.96%
Human Ether-a-go-go-Related Gene inhibition + 0.7351 73.51%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6927 69.27%
skin sensitisation - 0.8978 89.78%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.9286 92.86%
Acute Oral Toxicity (c) III 0.6774 67.74%
Estrogen receptor binding + 0.7369 73.69%
Androgen receptor binding + 0.7360 73.60%
Thyroid receptor binding - 0.5408 54.08%
Glucocorticoid receptor binding + 0.6539 65.39%
Aromatase binding + 0.5548 55.48%
PPAR gamma + 0.6260 62.60%
Honey bee toxicity - 0.6815 68.15%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9772 97.72%

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 98.34% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.48% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.93% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.38% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.50% 97.09%
CHEMBL2581 P07339 Cathepsin D 93.47% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.80% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.13% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.75% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.52% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.14% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.32% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.59% 95.89%
CHEMBL4072 P07858 Cathepsin B 83.78% 93.67%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.17% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.63% 92.86%
CHEMBL237 P41145 Kappa opioid receptor 82.43% 98.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.87% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.84% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.39% 97.14%
CHEMBL5028 O14672 ADAM10 81.38% 97.50%

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.
Haloxylon salicornicum

Cross-Links

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PubChem 73046699
LOTUS LTS0245736
wikiData Q105265516