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2-[4,5-Dihydroxy-2-[[2-hydroxy-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-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-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 c562ec4c-4d9b-445f-b65a-dcda61357241
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[4,5-dihydroxy-2-[[2-hydroxy-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-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)O)O
InChI InChI=1S/C42H68O13/c1-21-28(46)31(49)33(55-34-32(50)30(48)29(47)22(18-43)53-34)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3
InChI Key VUYPDSCWCVYWBR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H68O13
Molecular Weight 781.00 g/mol
Exact Mass 780.46599222 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 1.78
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4,5-Dihydroxy-2-[[2-hydroxy-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-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-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 - 0.8752 87.52%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6663 66.63%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8453 84.53%
OATP1B3 inhibitior + 0.9158 91.58%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior - 0.4814 48.14%
P-glycoprotein inhibitior + 0.7512 75.12%
P-glycoprotein substrate - 0.5185 51.85%
CYP3A4 substrate + 0.7257 72.57%
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 + 0.6806 68.06%
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 - 0.9088 90.88%
Skin irritation - 0.6612 66.12%
Skin corrosion - 0.9452 94.52%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7311 73.11%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6439 64.39%
skin sensitisation - 0.9108 91.08%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.7473 74.73%
Acute Oral Toxicity (c) I 0.7129 71.29%
Estrogen receptor binding + 0.7000 70.00%
Androgen receptor binding + 0.7527 75.27%
Thyroid receptor binding - 0.5693 56.93%
Glucocorticoid receptor binding + 0.6217 62.17%
Aromatase binding + 0.6540 65.40%
PPAR gamma + 0.7251 72.51%
Honey bee toxicity - 0.6478 64.78%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5600 56.00%
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 97.18% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.29% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.12% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.93% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.99% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.91% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.10% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.89% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.78% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.29% 100.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 86.29% 97.53%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.09% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.92% 92.94%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.21% 97.47%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.89% 94.00%
CHEMBL2581 P07339 Cathepsin D 81.50% 98.95%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 81.43% 97.86%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.68% 92.78%

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 vulgare

Cross-Links

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PubChem 85254598
LOTUS LTS0177813
wikiData Q105297523