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methyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-6-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-2-hydroxy-3a,5a-dimethyl-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate

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 7d75f4fb-4080-479e-aaa7-4e55c9dd4299
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids
IUPAC Name methyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-6-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-2-hydroxy-3a,5a-dimethyl-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate
SMILES (Canonical) CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CC(C4=O)(C(=O)OC)O)C)C
SMILES (Isomeric) C[C@@H](/C=C/[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(C[C@](C4=O)(C(=O)OC)O)C)C
InChI InChI=1S/C29H44O4/c1-17(2)18(3)8-9-19(4)21-12-13-22-20-10-11-24-25(30)29(32,26(31)33-7)16-28(24,6)23(20)14-15-27(21,22)5/h8-9,11,17-23,32H,10,12-16H2,1-7H3/b9-8+/t18-,19+,20+,21-,22+,23+,27-,28-,29+/m1/s1
InChI Key ICVWSINXYBAOLU-VDZCTEIPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H44O4
Molecular Weight 456.70 g/mol
Exact Mass 456.32395988 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 7.30
Atomic LogP (AlogP) 5.74
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-6-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-2-hydroxy-3a,5a-dimethyl-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9941 99.41%
Caco-2 - 0.6556 65.56%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8219 82.19%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8819 88.19%
OATP1B3 inhibitior + 0.9195 91.95%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8917 89.17%
P-glycoprotein inhibitior + 0.6406 64.06%
P-glycoprotein substrate - 0.5858 58.58%
CYP3A4 substrate + 0.7448 74.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9029 90.29%
CYP3A4 inhibition - 0.8018 80.18%
CYP2C9 inhibition - 0.8004 80.04%
CYP2C19 inhibition - 0.8870 88.70%
CYP2D6 inhibition - 0.9565 95.65%
CYP1A2 inhibition - 0.8083 80.83%
CYP2C8 inhibition - 0.5744 57.44%
CYP inhibitory promiscuity - 0.9687 96.87%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6077 60.77%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9552 95.52%
Skin irritation + 0.6199 61.99%
Skin corrosion - 0.9501 95.01%
Ames mutagenesis - 0.7714 77.14%
Human Ether-a-go-go-Related Gene inhibition - 0.4085 40.85%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.5739 57.39%
skin sensitisation - 0.7841 78.41%
Respiratory toxicity + 0.9333 93.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7520 75.20%
Acute Oral Toxicity (c) I 0.5215 52.15%
Estrogen receptor binding + 0.7591 75.91%
Androgen receptor binding + 0.7896 78.96%
Thyroid receptor binding + 0.6151 61.51%
Glucocorticoid receptor binding + 0.8018 80.18%
Aromatase binding + 0.6871 68.71%
PPAR gamma + 0.5880 58.80%
Honey bee toxicity - 0.7154 71.54%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9912 99.12%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.93% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.91% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.48% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.19% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.82% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.36% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.91% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.76% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.18% 97.14%
CHEMBL4072 P07858 Cathepsin B 86.90% 93.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.08% 97.25%
CHEMBL5028 O14672 ADAM10 85.59% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.06% 95.89%
CHEMBL2535 P11166 Glucose transporter 84.64% 98.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.76% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.34% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.76% 85.31%
CHEMBL4208 P20618 Proteasome component C5 81.69% 90.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.85% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.60% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.43% 95.89%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.26% 95.71%

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 162819134
LOTUS LTS0191852
wikiData Q105111191