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17-(5-Ethyl-6-methylheptan-2-yl)-7-methoxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-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 ff64570f-1106-45ac-8a18-3ee6602038a5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 17-(5-ethyl-6-methylheptan-2-yl)-7-methoxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILES (Canonical) CCC(CCC(C)C1CCC2=C3C(CCC12C)C4(CCC(C(=C)C4CC3OC)O)C)C(C)C
SMILES (Isomeric) CCC(CCC(C)C1CCC2=C3C(CCC12C)C4(CCC(C(=C)C4CC3OC)O)C)C(C)C
InChI InChI=1S/C31H52O2/c1-9-22(19(2)3)11-10-20(4)23-12-13-24-29-25(14-16-30(23,24)6)31(7)17-15-27(32)21(5)26(31)18-28(29)33-8/h19-20,22-23,25-28,32H,5,9-18H2,1-4,6-8H3
InChI Key YDFAHFSQGNVKOA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H52O2
Molecular Weight 456.70 g/mol
Exact Mass 456.396730897 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 7.70
Atomic LogP (AlogP) 7.96
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-(5-Ethyl-6-methylheptan-2-yl)-7-methoxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-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 + 1.0000 100.00%
Caco-2 - 0.5189 51.89%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5259 52.59%
OATP2B1 inhibitior - 0.5774 57.74%
OATP1B1 inhibitior + 0.8378 83.78%
OATP1B3 inhibitior + 0.9420 94.20%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.4562 45.62%
P-glycoprotein inhibitior - 0.4633 46.33%
P-glycoprotein substrate + 0.5401 54.01%
CYP3A4 substrate + 0.6776 67.76%
CYP2C9 substrate - 0.6284 62.84%
CYP2D6 substrate - 0.7010 70.10%
CYP3A4 inhibition - 0.7625 76.25%
CYP2C9 inhibition - 0.7660 76.60%
CYP2C19 inhibition - 0.5677 56.77%
CYP2D6 inhibition - 0.9090 90.90%
CYP1A2 inhibition - 0.8430 84.30%
CYP2C8 inhibition - 0.6088 60.88%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6313 63.13%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.8961 89.61%
Skin irritation - 0.5481 54.81%
Skin corrosion - 0.9524 95.24%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4407 44.07%
Micronuclear - 0.9100 91.00%
Hepatotoxicity + 0.5170 51.70%
skin sensitisation - 0.6225 62.25%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8563 85.63%
Acute Oral Toxicity (c) III 0.6619 66.19%
Estrogen receptor binding + 0.7068 70.68%
Androgen receptor binding + 0.7117 71.17%
Thyroid receptor binding + 0.6699 66.99%
Glucocorticoid receptor binding + 0.7636 76.36%
Aromatase binding + 0.5521 55.21%
PPAR gamma + 0.5631 56.31%
Honey bee toxicity - 0.7539 75.39%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9918 99.18%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.72% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.24% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.56% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.32% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.49% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.23% 97.09%
CHEMBL1977 P11473 Vitamin D receptor 92.25% 99.43%
CHEMBL221 P23219 Cyclooxygenase-1 90.09% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.13% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.62% 92.62%
CHEMBL226 P30542 Adenosine A1 receptor 88.26% 95.93%
CHEMBL1871 P10275 Androgen Receptor 88.08% 96.43%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.51% 82.69%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.04% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.96% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.48% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.27% 89.05%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.80% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.61% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.08% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.65% 89.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.28% 95.50%

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 73836318
LOTUS LTS0146319
wikiData Q105346700