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2-[2-[2-[12-[3-[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxyoxane-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 4146c800-f308-4d01-a9ab-0bac710fd729
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name 2-[2-[2-[12-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxyoxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OCC=C(C)CCC=C(C)CCC=C(C)COC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)O)OC5C(C(C(CO5)O)O)O)O)CO)O)O)O)OC6C(C(C(CO6)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OCC=C(C)CCC=C(C)CCC=C(C)COC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)O)OC5C(C(C(CO5)O)O)O)O)CO)O)O)O)OC6C(C(C(CO6)O)O)O)O
InChI InChI=1S/C49H82O28/c1-19(9-7-11-21(3)16-67-49-43(35(61)33(59)27(15-51)73-49)77-47-39(65)41(29(55)23(5)71-47)75-45-37(63)31(57)25(53)18-69-45)8-6-10-20(2)12-13-66-48-42(34(60)32(58)26(14-50)72-48)76-46-38(64)40(28(54)22(4)70-46)74-44-36(62)30(56)24(52)17-68-44/h8,11-12,22-65H,6-7,9-10,13-18H2,1-5H3
InChI Key OHRJWSOBQVOVBX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H82O28
Molecular Weight 1119.20 g/mol
Exact Mass 1118.49926195 g/mol
Topological Polar Surface Area (TPSA) 434.00 Ų
XlogP -4.90
Atomic LogP (AlogP) -6.35
H-Bond Acceptor 28
H-Bond Donor 16
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[2-[12-[3-[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxyoxane-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 - 0.7219 72.19%
Caco-2 - 0.8698 86.98%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7864 78.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8752 87.52%
OATP1B3 inhibitior + 0.8682 86.82%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9525 95.25%
P-glycoprotein inhibitior + 0.7355 73.55%
P-glycoprotein substrate - 0.6340 63.40%
CYP3A4 substrate + 0.6541 65.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8353 83.53%
CYP3A4 inhibition - 0.8657 86.57%
CYP2C9 inhibition - 0.9211 92.11%
CYP2C19 inhibition - 0.8574 85.74%
CYP2D6 inhibition - 0.9236 92.36%
CYP1A2 inhibition - 0.8883 88.83%
CYP2C8 inhibition - 0.5689 56.89%
CYP inhibitory promiscuity - 0.9580 95.80%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7213 72.13%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9013 90.13%
Skin irritation - 0.7258 72.58%
Skin corrosion - 0.9631 96.31%
Ames mutagenesis + 0.5446 54.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7943 79.43%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.8466 84.66%
skin sensitisation - 0.9021 90.21%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.9029 90.29%
Acute Oral Toxicity (c) III 0.6487 64.87%
Estrogen receptor binding + 0.8367 83.67%
Androgen receptor binding + 0.5987 59.87%
Thyroid receptor binding + 0.5975 59.75%
Glucocorticoid receptor binding + 0.7479 74.79%
Aromatase binding + 0.6839 68.39%
PPAR gamma + 0.7903 79.03%
Honey bee toxicity - 0.6923 69.23%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8598 85.98%

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 98.10% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.41% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.64% 97.36%
CHEMBL3589 P55263 Adenosine kinase 89.31% 98.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.99% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 87.11% 94.73%
CHEMBL2581 P07339 Cathepsin D 86.59% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.82% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.94% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.18% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.13% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.93% 99.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.19% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.72% 96.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.71% 91.24%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.50% 92.08%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.33% 97.47%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.27% 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.
Sapindus delavayi

Cross-Links

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PubChem 162860545
LOTUS LTS0138802
wikiData Q105192228