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[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoate

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 deb9482f-d70d-4b40-b1d3-35402db332ab
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H58O8/c1-20(2)9-8-10-21(31(41)44-30-29(40)28(39)25(19-37)43-32(30)42)22-13-17-36(7)24-11-12-26-33(3,4)27(38)15-16-34(26,5)23(24)14-18-35(22,36)6/h9,21-22,25-30,32,37-40,42H,8,10-19H2,1-7H3
InChI Key JIESWXRJWVOIGO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H58O8
Molecular Weight 618.80 g/mol
Exact Mass 618.41316880 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 4.80
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9026 90.26%
Caco-2 - 0.8106 81.06%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8474 84.74%
OATP2B1 inhibitior - 0.7176 71.76%
OATP1B1 inhibitior + 0.7110 71.10%
OATP1B3 inhibitior - 0.2724 27.24%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6568 65.68%
BSEP inhibitior + 0.6471 64.71%
P-glycoprotein inhibitior + 0.7351 73.51%
P-glycoprotein substrate - 0.6643 66.43%
CYP3A4 substrate + 0.7045 70.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8727 87.27%
CYP3A4 inhibition - 0.8752 87.52%
CYP2C9 inhibition - 0.8084 80.84%
CYP2C19 inhibition - 0.9022 90.22%
CYP2D6 inhibition - 0.9331 93.31%
CYP1A2 inhibition - 0.8266 82.66%
CYP2C8 inhibition + 0.5413 54.13%
CYP inhibitory promiscuity - 0.9107 91.07%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6947 69.47%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9269 92.69%
Skin irritation + 0.5185 51.85%
Skin corrosion - 0.9448 94.48%
Ames mutagenesis - 0.6907 69.07%
Human Ether-a-go-go-Related Gene inhibition - 0.3740 37.40%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6431 64.31%
skin sensitisation - 0.9059 90.59%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.5964 59.64%
Acute Oral Toxicity (c) III 0.6684 66.84%
Estrogen receptor binding + 0.6907 69.07%
Androgen receptor binding + 0.7711 77.11%
Thyroid receptor binding - 0.5876 58.76%
Glucocorticoid receptor binding + 0.7064 70.64%
Aromatase binding + 0.6736 67.36%
PPAR gamma + 0.5883 58.83%
Honey bee toxicity - 0.6945 69.45%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5955 59.55%
Fish aquatic toxicity + 0.9645 96.45%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.65% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.12% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.90% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.36% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 93.09% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 91.84% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.87% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.50% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.93% 97.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.34% 91.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.94% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.83% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 86.46% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.35% 86.33%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.78% 82.50%
CHEMBL5028 O14672 ADAM10 83.77% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.14% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.95% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.46% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.71% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 80.54% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.42% 100.00%

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 162890028
LOTUS LTS0091417
wikiData Q104169561