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[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydro-1H-picene-4a-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 ab0bc94a-156d-4c74-bb5c-46122ccd2ecd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydro-1H-picene-4a-carboxylate
SMILES (Canonical) CC1CCC2(CCC3(C(=C2C1C)C=CC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
SMILES (Isomeric) C[C@@H]1CC[C@@]2(CC[C@@]3(C(=C2[C@H]1C)C=C[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI InChI=1S/C36H56O9/c1-18-10-13-36(31(43)45-30-28(41)27(40)26(39)22(17-37)44-30)15-14-34(6)20(25(36)19(18)2)8-9-24-33(5)16-21(38)29(42)32(3,4)23(33)11-12-35(24,34)7/h8-9,18-19,21-24,26-30,37-42H,10-17H2,1-7H3/t18-,19+,21-,22-,23+,24-,26-,27+,28-,29-,30+,33+,34-,35-,36+/m1/s1
InChI Key KGDLSCYYZVWTEV-WNFJHCJXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H56O9
Molecular Weight 632.80 g/mol
Exact Mass 632.39243336 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 3.24
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydro-1H-picene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8801 88.01%
Caco-2 - 0.8239 82.39%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8621 86.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8230 82.30%
OATP1B3 inhibitior - 0.4639 46.39%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6318 63.18%
BSEP inhibitior - 0.5286 52.86%
P-glycoprotein inhibitior + 0.6949 69.49%
P-glycoprotein substrate - 0.6522 65.22%
CYP3A4 substrate + 0.7148 71.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8551 85.51%
CYP3A4 inhibition - 0.8273 82.73%
CYP2C9 inhibition - 0.8223 82.23%
CYP2C19 inhibition - 0.8762 87.62%
CYP2D6 inhibition - 0.9344 93.44%
CYP1A2 inhibition - 0.7790 77.90%
CYP2C8 inhibition + 0.6522 65.22%
CYP inhibitory promiscuity - 0.9350 93.50%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7101 71.01%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9262 92.62%
Skin irritation - 0.5623 56.23%
Skin corrosion - 0.9497 94.97%
Ames mutagenesis - 0.7570 75.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7090 70.90%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.7838 78.38%
skin sensitisation - 0.8891 88.91%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8458 84.58%
Acute Oral Toxicity (c) III 0.7938 79.38%
Estrogen receptor binding + 0.6646 66.46%
Androgen receptor binding + 0.7386 73.86%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7302 73.02%
Aromatase binding + 0.6448 64.48%
PPAR gamma + 0.6453 64.53%
Honey bee toxicity - 0.7092 70.92%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5850 58.50%
Fish aquatic toxicity + 0.9604 96.04%

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 98.20% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.71% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.68% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.14% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.09% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.72% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.55% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.81% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.27% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.22% 95.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.37% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.75% 95.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.53% 91.24%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.75% 96.21%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.06% 91.07%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.91% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.53% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.46% 92.94%
CHEMBL5255 O00206 Toll-like receptor 4 80.03% 92.50%

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.
Rubus ellipticus

Cross-Links

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PubChem 44557415
LOTUS LTS0131839
wikiData Q105140702