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(2S,3R,4R,5R)-2-[(1S,2S,4S,6R,8S,11R,12S,15R,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-yl]-5,6-dimethylheptane-3,4-diol

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 007cd5d0-b40e-4720-ac8d-3a9dbec91f73
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name (2S,3R,4R,5R)-2-[(1S,2S,4S,6R,8S,11R,12S,15R,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-yl]-5,6-dimethylheptane-3,4-diol
SMILES (Canonical) CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2CCC4C3(CC5C(C4)O5)C)C)O)O
SMILES (Isomeric) C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@H]5[C@@H](C4)O5)C)C)[C@H]([C@@H]([C@H](C)C(C)C)O)O
InChI InChI=1S/C28H48O3/c1-15(2)16(3)25(29)26(30)17(4)20-9-10-21-19-8-7-18-13-23-24(31-23)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-30H,7-14H2,1-6H3/t16-,17+,18+,19+,20-,21+,22+,23-,24+,25-,26-,27-,28+/m1/s1
InChI Key MHAOMYNDINDLMT-ARJLUCTMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H48O3
Molecular Weight 432.70 g/mol
Exact Mass 432.36034539 g/mol
Topological Polar Surface Area (TPSA) 53.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 5.67
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4R,5R)-2-[(1S,2S,4S,6R,8S,11R,12S,15R,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-yl]-5,6-dimethylheptane-3,4-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9639 96.39%
Caco-2 - 0.6659 66.59%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5012 50.12%
OATP2B1 inhibitior - 0.5811 58.11%
OATP1B1 inhibitior + 0.8749 87.49%
OATP1B3 inhibitior + 0.9631 96.31%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.8357 83.57%
P-glycoprotein inhibitior - 0.6946 69.46%
P-glycoprotein substrate - 0.6844 68.44%
CYP3A4 substrate + 0.6809 68.09%
CYP2C9 substrate - 0.7980 79.80%
CYP2D6 substrate - 0.7178 71.78%
CYP3A4 inhibition - 0.8589 85.89%
CYP2C9 inhibition - 0.6428 64.28%
CYP2C19 inhibition - 0.6800 68.00%
CYP2D6 inhibition - 0.9371 93.71%
CYP1A2 inhibition - 0.6106 61.06%
CYP2C8 inhibition - 0.7573 75.73%
CYP inhibitory promiscuity - 0.8561 85.61%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.6620 66.20%
Eye corrosion - 0.9809 98.09%
Eye irritation - 0.9349 93.49%
Skin irritation - 0.6387 63.87%
Skin corrosion - 0.9238 92.38%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4584 45.84%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6180 61.80%
skin sensitisation - 0.6597 65.97%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8529 85.29%
Acute Oral Toxicity (c) III 0.5934 59.34%
Estrogen receptor binding + 0.5870 58.70%
Androgen receptor binding + 0.6908 69.08%
Thyroid receptor binding + 0.5846 58.46%
Glucocorticoid receptor binding + 0.5962 59.62%
Aromatase binding + 0.5613 56.13%
PPAR gamma - 0.5387 53.87%
Honey bee toxicity - 0.7901 79.01%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9452 94.52%

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 98.54% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.74% 97.25%
CHEMBL2094135 Q96BI3 Gamma-secretase 93.71% 98.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.10% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.62% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.28% 97.09%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 90.04% 99.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.90% 96.38%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.96% 95.58%
CHEMBL237 P41145 Kappa opioid receptor 88.90% 98.10%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.72% 89.05%
CHEMBL4581 P52732 Kinesin-like protein 1 86.22% 93.18%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.10% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.30% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.12% 96.77%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 84.74% 95.34%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 83.43% 98.46%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.08% 92.86%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.64% 95.36%
CHEMBL238 Q01959 Dopamine transporter 82.39% 95.88%
CHEMBL4208 P20618 Proteasome component C5 81.74% 90.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 81.41% 94.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.81% 93.04%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 80.31% 100.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.04% 94.78%

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 163092991
LOTUS LTS0207913
wikiData Q105163703