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[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-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 1cab8612-25b8-4f86-ba2b-04621ae457d3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-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) CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)OC5C(C(C(C(O5)CO)O)O)O)C
SMILES (Isomeric) CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)OC5C(C(C(C(O5)CO)O)O)O)C
InChI InChI=1S/C36H58O8/c1-20(2)9-8-10-21(31(42)44-32-30(41)29(40)28(39)25(19-37)43-32)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/h9,21-22,25-30,32,37-41H,8,10-19H2,1-7H3
InChI Key PWWSRMQRHVOIKE-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 [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-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 - 0.8037 80.37%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8474 84.74%
OATP2B1 inhibitior - 0.7170 71.70%
OATP1B1 inhibitior + 0.7568 75.68%
OATP1B3 inhibitior - 0.2724 27.24%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6568 65.68%
BSEP inhibitior + 0.6497 64.97%
P-glycoprotein inhibitior + 0.7311 73.11%
P-glycoprotein substrate - 0.7260 72.60%
CYP3A4 substrate + 0.7024 70.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8657 86.57%
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 + 0.5626 56.26%
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 - 0.9272 92.72%
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 - 0.3782 37.82%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.7182 71.82%
skin sensitisation - 0.9059 90.59%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.5738 57.38%
Acute Oral Toxicity (c) III 0.6684 66.84%
Estrogen receptor binding + 0.6867 68.67%
Androgen receptor binding + 0.7737 77.37%
Thyroid receptor binding - 0.5384 53.84%
Glucocorticoid receptor binding + 0.7145 71.45%
Aromatase binding + 0.6830 68.30%
PPAR gamma + 0.6094 60.94%
Honey bee toxicity - 0.6619 66.19%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6455 64.55%
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 96.90% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.06% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.68% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.86% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.48% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.96% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 89.45% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.12% 97.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.02% 91.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.89% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.93% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.81% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 84.47% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.01% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.68% 82.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.29% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 81.13% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.75% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.42% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.40% 95.89%
CHEMBL5028 O14672 ADAM10 80.18% 97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 72764349
LOTUS LTS0159989
wikiData Q105216040