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2-[6-[6-[(2,22-Dihydroxy-23-methoxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-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 b5b6d42d-5da8-48fb-9513-42a3cebb287b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[6-[6-[(2,22-dihydroxy-23-methoxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(CC2C34CCC5C6(CCC(C(C6CCC5(C3(CC(C2(C(C1)O)C(O4)OC)O)C)C)(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C
SMILES (Isomeric) CC1(CC2C34CCC5C6(CCC(C(C6CCC5(C3(CC(C2(C(C1)O)C(O4)OC)O)C)C)(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C
InChI InChI=1S/C59H98O28/c1-53(2)15-30-58-14-10-29-55(5)12-11-33(54(3,4)28(55)9-13-56(29,6)57(58,7)17-32(65)59(30,31(64)16-53)52(76-8)87-58)83-50-45(86-49-42(74)39(71)36(68)25(19-61)80-49)37(69)27(22-78-50)82-51-46(85-47-40(72)34(66)23(63)21-77-47)43(75)44(26(20-62)81-51)84-48-41(73)38(70)35(67)24(18-60)79-48/h23-52,60-75H,9-22H2,1-8H3
InChI Key JJGPVLSVTGPOMP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H98O28
Molecular Weight 1255.40 g/mol
Exact Mass 1254.62446247 g/mol
Topological Polar Surface Area (TPSA) 434.00 Ų
XlogP -2.80
Atomic LogP (AlogP) -4.30
H-Bond Acceptor 28
H-Bond Donor 16
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[6-[6-[(2,22-Dihydroxy-23-methoxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-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 - 0.4736 47.36%
Caco-2 - 0.8795 87.95%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6026 60.26%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8104 81.04%
OATP1B3 inhibitior + 0.9368 93.68%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8374 83.74%
P-glycoprotein inhibitior + 0.7437 74.37%
P-glycoprotein substrate + 0.5360 53.60%
CYP3A4 substrate + 0.7444 74.44%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8164 81.64%
CYP3A4 inhibition - 0.9514 95.14%
CYP2C9 inhibition - 0.8451 84.51%
CYP2C19 inhibition - 0.8465 84.65%
CYP2D6 inhibition - 0.9484 94.84%
CYP1A2 inhibition - 0.9101 91.01%
CYP2C8 inhibition + 0.7350 73.50%
CYP inhibitory promiscuity - 0.9672 96.72%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6389 63.89%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.8990 89.90%
Skin irritation - 0.7277 72.77%
Skin corrosion - 0.9473 94.73%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8009 80.09%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.8459 84.59%
skin sensitisation - 0.9133 91.33%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.8596 85.96%
Acute Oral Toxicity (c) I 0.6058 60.58%
Estrogen receptor binding + 0.8041 80.41%
Androgen receptor binding + 0.7532 75.32%
Thyroid receptor binding + 0.5474 54.74%
Glucocorticoid receptor binding + 0.6990 69.90%
Aromatase binding + 0.6275 62.75%
PPAR gamma + 0.7862 78.62%
Honey bee toxicity - 0.5839 58.39%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.7135 71.35%

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 96.16% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.11% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.72% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.64% 97.09%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 90.61% 95.36%
CHEMBL221 P23219 Cyclooxygenase-1 90.27% 90.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.27% 92.94%
CHEMBL1871 P10275 Androgen Receptor 89.92% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.87% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.17% 97.36%
CHEMBL233 P35372 Mu opioid receptor 89.14% 97.93%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.86% 92.88%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.85% 91.24%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.58% 96.21%
CHEMBL226 P30542 Adenosine A1 receptor 88.12% 95.93%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.97% 97.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.45% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.23% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.05% 92.62%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.93% 91.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.82% 91.07%
CHEMBL2581 P07339 Cathepsin D 84.21% 98.95%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.05% 95.83%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.97% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 83.70% 95.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.55% 94.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.98% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.93% 97.14%
CHEMBL2996 Q05655 Protein kinase C delta 82.46% 97.79%
CHEMBL3589 P55263 Adenosine kinase 82.41% 98.05%
CHEMBL5255 O00206 Toll-like receptor 4 82.31% 92.50%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 82.10% 95.52%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.25% 99.17%
CHEMBL4302 P08183 P-glycoprotein 1 81.07% 92.98%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.18% 98.99%

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.
There are no matching plants.

Cross-Links

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PubChem 85150790
LOTUS LTS0252723
wikiData Q105129644