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(3S,4aS,4bR,7S,10aS)-3-hydroxy-7-[(1R)-1-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one

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 e43da6ed-d30d-4c0a-a75e-d7504790efa6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (3S,4aS,4bR,7S,10aS)-3-hydroxy-7-[(1R)-1-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one
SMILES (Canonical) CC1(C2CCC3=CC(CCC3C2(CC(C1=O)O)C)(C)C(COC4C(C(C(C(O4)CO)O)O)O)O)C
SMILES (Isomeric) C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(C[C@@H](C(=O)C3(C)C)O)C)[C@H](CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI InChI=1S/C26H42O9/c1-24(2)17-6-5-13-9-25(3,8-7-14(13)26(17,4)10-15(28)22(24)33)18(29)12-34-23-21(32)20(31)19(30)16(11-27)35-23/h9,14-21,23,27-32H,5-8,10-12H2,1-4H3/t14-,15+,16-,17-,18+,19-,20+,21-,23-,25+,26+/m1/s1
InChI Key FUJRBHLXKUIEDO-VRJDWGHZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H42O9
Molecular Weight 498.60 g/mol
Exact Mass 498.28288291 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 0.28
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,4aS,4bR,7S,10aS)-3-hydroxy-7-[(1R)-1-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8280 82.80%
Caco-2 - 0.7912 79.12%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8569 85.69%
OATP2B1 inhibitior - 0.7205 72.05%
OATP1B1 inhibitior + 0.8651 86.51%
OATP1B3 inhibitior - 0.5000 50.00%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior - 0.7650 76.50%
P-glycoprotein inhibitior - 0.5802 58.02%
P-glycoprotein substrate - 0.7187 71.87%
CYP3A4 substrate + 0.6697 66.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8532 85.32%
CYP3A4 inhibition - 0.8968 89.68%
CYP2C9 inhibition - 0.8549 85.49%
CYP2C19 inhibition - 0.8686 86.86%
CYP2D6 inhibition - 0.9356 93.56%
CYP1A2 inhibition - 0.8265 82.65%
CYP2C8 inhibition - 0.5924 59.24%
CYP inhibitory promiscuity - 0.9540 95.40%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6921 69.21%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9579 95.79%
Skin irritation - 0.6263 62.63%
Skin corrosion - 0.9494 94.94%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4146 41.46%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6828 68.28%
skin sensitisation - 0.8865 88.65%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.7251 72.51%
Acute Oral Toxicity (c) III 0.8000 80.00%
Estrogen receptor binding + 0.6143 61.43%
Androgen receptor binding + 0.7012 70.12%
Thyroid receptor binding + 0.5610 56.10%
Glucocorticoid receptor binding + 0.7131 71.31%
Aromatase binding + 0.6949 69.49%
PPAR gamma - 0.5158 51.58%
Honey bee toxicity - 0.7735 77.35%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.9499 94.99%

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 98.55% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.61% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.37% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.19% 97.09%
CHEMBL2581 P07339 Cathepsin D 91.64% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.16% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.45% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.76% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.51% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 85.19% 92.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.18% 97.36%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.96% 97.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.74% 92.62%
CHEMBL1937 Q92769 Histone deacetylase 2 83.35% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.34% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.75% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.55% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.76% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.54% 93.04%

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.
Relhania calycina

Cross-Links

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PubChem 163032899
LOTUS LTS0069185
wikiData Q105001782