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9-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,16-diol

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 bbea44ef-c976-4de1-be04-234ce8322c3b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,16-diol
SMILES (Canonical) CC1CC2C(OC3(C1C4(C(CC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(O8)CO)O)O)O)C)O2)C(C)(C)O
SMILES (Isomeric) CC1CC2C(OC3(C1C4(C(CC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(O8)CO)O)O)O)C)O2)C(C)(C)O
InChI InChI=1S/C35H56O10/c1-16-12-17-26(30(4,5)41)45-35(44-17)25(16)32(7)21(37)13-34-15-33(34)11-10-22(43-27-24(39)23(38)18(14-36)42-27)29(2,3)19(33)8-9-20(34)31(32,6)28(35)40/h16-28,36-41H,8-15H2,1-7H3
InChI Key YGCLGNBMQJFMBF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H56O10
Molecular Weight 636.80 g/mol
Exact Mass 636.38734798 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.09
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,16-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6650 66.50%
Caco-2 - 0.8412 84.12%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6361 63.61%
OATP2B1 inhibitior - 0.8627 86.27%
OATP1B1 inhibitior + 0.8522 85.22%
OATP1B3 inhibitior + 0.9288 92.88%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.9054 90.54%
P-glycoprotein inhibitior + 0.6743 67.43%
P-glycoprotein substrate - 0.5550 55.50%
CYP3A4 substrate + 0.7122 71.22%
CYP2C9 substrate - 0.8016 80.16%
CYP2D6 substrate - 0.8328 83.28%
CYP3A4 inhibition - 0.8840 88.40%
CYP2C9 inhibition - 0.7743 77.43%
CYP2C19 inhibition - 0.8614 86.14%
CYP2D6 inhibition - 0.9436 94.36%
CYP1A2 inhibition - 0.8767 87.67%
CYP2C8 inhibition + 0.7154 71.54%
CYP inhibitory promiscuity - 0.9387 93.87%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6516 65.16%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9178 91.78%
Skin irritation - 0.6787 67.87%
Skin corrosion - 0.9421 94.21%
Ames mutagenesis - 0.6970 69.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6730 67.30%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6389 63.89%
skin sensitisation - 0.9086 90.86%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.6003 60.03%
Acute Oral Toxicity (c) I 0.5951 59.51%
Estrogen receptor binding - 0.4941 49.41%
Androgen receptor binding + 0.7532 75.32%
Thyroid receptor binding - 0.5460 54.60%
Glucocorticoid receptor binding + 0.5400 54.00%
Aromatase binding + 0.6578 65.78%
PPAR gamma + 0.6430 64.30%
Honey bee toxicity - 0.6652 66.52%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8616 86.16%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.58% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 96.15% 96.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.09% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.82% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.77% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.96% 96.09%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 91.98% 100.00%
CHEMBL220 P22303 Acetylcholinesterase 91.03% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.21% 92.86%
CHEMBL2996 Q05655 Protein kinase C delta 88.27% 97.79%
CHEMBL226 P30542 Adenosine A1 receptor 86.86% 95.93%
CHEMBL3837 P07711 Cathepsin L 86.73% 96.61%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.36% 96.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.10% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.76% 97.14%
CHEMBL259 P32245 Melanocortin receptor 4 85.70% 95.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.25% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.23% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.86% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.54% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.19% 92.88%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.90% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.84% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.60% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.41% 92.94%
CHEMBL1977 P11473 Vitamin D receptor 82.40% 99.43%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 80.84% 94.01%

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.
Actaea simplex

Cross-Links

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PubChem 162866553
LOTUS LTS0271581
wikiData Q105347994