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17-(5,6-Dimethylheptan-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 78600d64-3476-4483-8b48-812756c06541
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name 17-(5,6-dimethylheptan-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)
SMILES (Isomeric)
InChI InChI=1S/C30H50O2/c1-18(2)19(3)9-10-20(4)22-11-12-23-28-24(13-15-29(22,23)6)30(7)16-14-26(31)21(5)25(30)17-27(28)32-8/h18-20,22,24-27,31H,5,9-17H2,1-4,6-8H3
InChI Key CYDWXUDCTGPHJW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O2
Molecular Weight 442.70 g/mol
Exact Mass 442.381080833 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 7.20
Atomic LogP (AlogP) 7.57
H-Bond Acceptor 2
H-Bond Donor 1
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-Dimethylheptan-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 + 0.9969 99.69%
Caco-2 + 0.5259 52.59%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6141 61.41%
OATP2B1 inhibitior - 0.7158 71.58%
OATP1B1 inhibitior + 0.8484 84.84%
OATP1B3 inhibitior + 0.8387 83.87%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.5520 55.20%
P-glycoprotein inhibitior - 0.5161 51.61%
P-glycoprotein substrate - 0.5657 56.57%
CYP3A4 substrate + 0.6797 67.97%
CYP2C9 substrate - 0.6284 62.84%
CYP2D6 substrate - 0.7010 70.10%
CYP3A4 inhibition - 0.8299 82.99%
CYP2C9 inhibition - 0.7667 76.67%
CYP2C19 inhibition - 0.5624 56.24%
CYP2D6 inhibition - 0.9328 93.28%
CYP1A2 inhibition - 0.8417 84.17%
CYP2C8 inhibition - 0.6960 69.60%
CYP inhibitory promiscuity - 0.6522 65.22%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6317 63.17%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9016 90.16%
Skin irritation - 0.5235 52.35%
Skin corrosion - 0.9543 95.43%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4833 48.33%
Micronuclear - 0.8900 89.00%
Hepatotoxicity + 0.5295 52.95%
skin sensitisation - 0.6141 61.41%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7681 76.81%
Acute Oral Toxicity (c) III 0.7216 72.16%
Estrogen receptor binding + 0.7426 74.26%
Androgen receptor binding + 0.7016 70.16%
Thyroid receptor binding + 0.6664 66.64%
Glucocorticoid receptor binding + 0.7634 76.34%
Aromatase binding + 0.5629 56.29%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.7369 73.69%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9875 98.75%

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 96.14% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.46% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.67% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.32% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.29% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 91.61% 95.93%
CHEMBL2581 P07339 Cathepsin D 90.34% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 90.26% 90.17%
CHEMBL1977 P11473 Vitamin D receptor 89.44% 99.43%
CHEMBL237 P41145 Kappa opioid receptor 88.14% 98.10%
CHEMBL1871 P10275 Androgen Receptor 87.83% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.83% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.20% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.72% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.06% 95.89%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 84.50% 92.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.03% 89.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.64% 95.50%
CHEMBL233 P35372 Mu opioid receptor 82.12% 97.93%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.71% 96.38%
CHEMBL238 Q01959 Dopamine transporter 81.39% 95.88%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.26% 93.04%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.02% 90.71%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.98% 89.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.74% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.40% 82.69%

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 73810129
LOTUS LTS0229224
wikiData Q104972263