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(2S,4aS,4bR,6aR,8S,10aS,10bR)-4a,4b,7,7,10a-pentamethyl-2-[(3R)-3-methyl-4-oxopentyl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylic acid

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 a5dad97d-794f-47c3-a60e-d1e3d6bb6c8a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
IUPAC Name (2S,4aS,4bR,6aR,8S,10aS,10bR)-4a,4b,7,7,10a-pentamethyl-2-[(3R)-3-methyl-4-oxopentyl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H54O8/c1-20(21(2)36)10-15-35(30(40)41)17-16-33(6)22(18-35)8-9-25-32(5)13-12-26(31(3,4)24(32)11-14-34(25,33)7)43-29-28(39)27(38)23(37)19-42-29/h8-9,18,20,23-29,37-39H,10-17,19H2,1-7H3,(H,40,41)/t20-,23+,24+,25-,26+,27+,28-,29+,32+,33-,34-,35+/m1/s1
InChI Key AZQKTLRPVJYYOV-QYMIZBNQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H54O8
Molecular Weight 602.80 g/mol
Exact Mass 602.38186868 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 5.04
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,4aS,4bR,6aR,8S,10aS,10bR)-4a,4b,7,7,10a-pentamethyl-2-[(3R)-3-methyl-4-oxopentyl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8823 88.23%
Caco-2 - 0.8019 80.19%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8830 88.30%
OATP2B1 inhibitior - 0.7163 71.63%
OATP1B1 inhibitior + 0.8083 80.83%
OATP1B3 inhibitior - 0.2483 24.83%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5568 55.68%
BSEP inhibitior + 0.7522 75.22%
P-glycoprotein inhibitior + 0.7580 75.80%
P-glycoprotein substrate + 0.5567 55.67%
CYP3A4 substrate + 0.7242 72.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8892 88.92%
CYP3A4 inhibition - 0.7672 76.72%
CYP2C9 inhibition - 0.8122 81.22%
CYP2C19 inhibition - 0.8853 88.53%
CYP2D6 inhibition - 0.9396 93.96%
CYP1A2 inhibition - 0.8132 81.32%
CYP2C8 inhibition + 0.4879 48.79%
CYP inhibitory promiscuity - 0.9488 94.88%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7022 70.22%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9282 92.82%
Skin irritation - 0.5235 52.35%
Skin corrosion - 0.9449 94.49%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6579 65.79%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.7533 75.33%
skin sensitisation - 0.8862 88.62%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.8096 80.96%
Acute Oral Toxicity (c) III 0.6972 69.72%
Estrogen receptor binding + 0.6722 67.22%
Androgen receptor binding + 0.7252 72.52%
Thyroid receptor binding + 0.5315 53.15%
Glucocorticoid receptor binding + 0.6853 68.53%
Aromatase binding + 0.6502 65.02%
PPAR gamma + 0.6474 64.74%
Honey bee toxicity - 0.7501 75.01%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.9846 98.46%

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 97.32% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.14% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.50% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 94.55% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.76% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.11% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.20% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.27% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.84% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.81% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.27% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.66% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.66% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.64% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.57% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.22% 90.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.19% 96.47%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.19% 82.69%
CHEMBL5028 O14672 ADAM10 82.82% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.65% 92.62%
CHEMBL221 P23219 Cyclooxygenase-1 82.13% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.88% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.29% 100.00%

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.
Ilex crenata

Cross-Links

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PubChem 15659982
LOTUS LTS0215007
wikiData Q104921872