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(5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

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 9a848bf8-6a59-41f1-8645-380d59197a50
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILES (Canonical) CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)(OC)OC)C)C)C(C)C
SMILES (Isomeric) CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(C4)(OC)OC)C)C)C(C)C
InChI InChI=1S/C31H56O2/c1-9-23(21(2)3)11-10-22(4)26-14-15-27-25-13-12-24-20-31(32-7,33-8)19-18-29(24,5)28(25)16-17-30(26,27)6/h21-28H,9-20H2,1-8H3/t22-,23-,24+,25+,26-,27+,28+,29+,30-/m1/s1
InChI Key RPVOJTLQNOOJBI-XFFKLACESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H56O2
Molecular Weight 460.80 g/mol
Exact Mass 460.42803102 g/mol
Topological Polar Surface Area (TPSA) 18.50 Ų
XlogP 10.50
Atomic LogP (AlogP) 8.73
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9972 99.72%
Caco-2 - 0.5516 55.16%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.5212 52.12%
OATP2B1 inhibitior - 0.5798 57.98%
OATP1B1 inhibitior + 0.8581 85.81%
OATP1B3 inhibitior + 0.9509 95.09%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.5884 58.84%
P-glycoprotein inhibitior - 0.4931 49.31%
P-glycoprotein substrate + 0.5261 52.61%
CYP3A4 substrate + 0.7284 72.84%
CYP2C9 substrate - 0.7907 79.07%
CYP2D6 substrate - 0.7453 74.53%
CYP3A4 inhibition - 0.8825 88.25%
CYP2C9 inhibition - 0.8027 80.27%
CYP2C19 inhibition - 0.6168 61.68%
CYP2D6 inhibition - 0.9393 93.93%
CYP1A2 inhibition - 0.9132 91.32%
CYP2C8 inhibition - 0.6921 69.21%
CYP inhibitory promiscuity - 0.7792 77.92%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8620 86.20%
Carcinogenicity (trinary) Non-required 0.6301 63.01%
Eye corrosion - 0.9630 96.30%
Eye irritation - 0.8382 83.82%
Skin irritation - 0.7200 72.00%
Skin corrosion - 0.9765 97.65%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5441 54.41%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6273 62.73%
skin sensitisation - 0.5368 53.68%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.9142 91.42%
Acute Oral Toxicity (c) III 0.7810 78.10%
Estrogen receptor binding + 0.7351 73.51%
Androgen receptor binding + 0.6701 67.01%
Thyroid receptor binding + 0.5534 55.34%
Glucocorticoid receptor binding + 0.7189 71.89%
Aromatase binding + 0.6522 65.22%
PPAR gamma - 0.5167 51.67%
Honey bee toxicity - 0.6611 66.11%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9781 97.81%

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
CHEMBL240 Q12809 HERG 99.85% 89.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.07% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.36% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.94% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.72% 96.38%
CHEMBL220 P22303 Acetylcholinesterase 92.48% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.24% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.42% 82.69%
CHEMBL1871 P10275 Androgen Receptor 89.86% 96.43%
CHEMBL233 P35372 Mu opioid receptor 88.60% 97.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.75% 95.89%
CHEMBL2581 P07339 Cathepsin D 87.39% 98.95%
CHEMBL237 P41145 Kappa opioid receptor 86.92% 98.10%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.31% 89.62%
CHEMBL236 P41143 Delta opioid receptor 85.01% 99.35%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 84.68% 92.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.64% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.46% 98.05%
CHEMBL4581 P52732 Kinesin-like protein 1 84.16% 93.18%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.98% 97.14%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 83.26% 99.17%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.06% 93.99%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.85% 89.05%
CHEMBL202 P00374 Dihydrofolate reductase 82.84% 89.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.66% 95.89%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.38% 90.24%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.30% 95.36%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.30% 92.88%
CHEMBL221 P23219 Cyclooxygenase-1 82.05% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.69% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 81.63% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.11% 91.11%

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.
Pinus wallichiana

Cross-Links

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PubChem 162922038
LOTUS LTS0042360
wikiData Q105243060