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(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R,21S)-2,21-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxane-3,4,5-triol

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 95c3f15b-b9c8-41db-826c-11f742f5efaa
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R,21S)-2,21-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(C(C7)O)(C)C)CO6)O)C)C)C)O)O)O
SMILES (Isomeric) C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC([C@H](C7)O)(C)C)CO6)O)C)C)C)O)O)O
InChI InChI=1S/C36H58O9/c1-19-26(40)27(41)28(42)29(44-19)45-25-10-11-31(4)20(32(25,5)17-37)8-12-33(6)21(31)9-13-36-22-14-30(2,3)23(38)16-35(22,18-43-36)24(39)15-34(33,36)7/h9,13,19-29,37-42H,8,10-12,14-18H2,1-7H3/t19-,20-,21-,22-,23+,24+,25+,26+,27+,28-,29+,31+,32+,33-,34+,35-,36+/m1/s1
InChI Key VBDQGQLZSLWEDU-PLWLJTJDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H58O9
Molecular Weight 634.80 g/mol
Exact Mass 634.40808342 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.92
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 (2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R,21S)-2,21-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6441 64.41%
Caco-2 - 0.8300 83.00%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6663 66.63%
OATP2B1 inhibitior - 0.7203 72.03%
OATP1B1 inhibitior + 0.8587 85.87%
OATP1B3 inhibitior + 0.9158 91.58%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior - 0.7122 71.22%
P-glycoprotein inhibitior + 0.7011 70.11%
P-glycoprotein substrate + 0.5052 50.52%
CYP3A4 substrate + 0.7192 71.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8287 82.87%
CYP3A4 inhibition - 0.9390 93.90%
CYP2C9 inhibition - 0.8634 86.34%
CYP2C19 inhibition - 0.8659 86.59%
CYP2D6 inhibition - 0.9457 94.57%
CYP1A2 inhibition - 0.9115 91.15%
CYP2C8 inhibition + 0.6671 66.71%
CYP inhibitory promiscuity - 0.9473 94.73%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6210 62.10%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9195 91.95%
Skin irritation - 0.6612 66.12%
Skin corrosion - 0.9452 94.52%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7681 76.81%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6387 63.87%
skin sensitisation - 0.9108 91.08%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity + 0.4675 46.75%
Acute Oral Toxicity (c) I 0.7129 71.29%
Estrogen receptor binding + 0.5669 56.69%
Androgen receptor binding + 0.7463 74.63%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6255 62.55%
Aromatase binding + 0.6462 64.62%
PPAR gamma + 0.6413 64.13%
Honey bee toxicity - 0.7147 71.47%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9152 91.52%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.00% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.67% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.10% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.11% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.39% 95.89%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 88.21% 97.47%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.09% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 87.85% 91.49%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.29% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.72% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.53% 92.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.02% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.23% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.94% 91.07%
CHEMBL226 P30542 Adenosine A1 receptor 81.90% 95.93%
CHEMBL259 P32245 Melanocortin receptor 4 80.99% 95.38%

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.
Clinopodium chinense

Cross-Links

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PubChem 102094429
LOTUS LTS0025113
wikiData Q105283178