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[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate

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 5d25ed32-987e-495a-946b-43b507a08855
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids
IUPAC Name [(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H56O7/c1-28(15-9-10-16-29(2)18-12-20-31(4)24-25-34-32(5)23-14-26-41(34,7)8)17-11-19-30(3)21-13-22-33(6)39(46)48-40-38(45)37(44)36(43)35(27-42)47-40/h9-13,15-22,24-25,35-38,40,42-45H,14,23,26-27H2,1-8H3/b10-9+,17-11+,18-12+,21-13+,25-24+,28-15+,29-16+,30-19+,31-20+,33-22+/t35-,36-,37?,38?,40+/m1/s1
InChI Key YSGAYBLYIWOPCW-KTHJVCTGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H56O7
Molecular Weight 660.90 g/mol
Exact Mass 660.40260412 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 9.60
Atomic LogP (AlogP) 7.37
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6286 62.86%
Caco-2 - 0.8446 84.46%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8900 89.00%
OATP2B1 inhibitior + 0.8585 85.85%
OATP1B1 inhibitior - 0.4494 44.94%
OATP1B3 inhibitior - 0.2545 25.45%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.9878 98.78%
P-glycoprotein inhibitior + 0.7824 78.24%
P-glycoprotein substrate - 0.8338 83.38%
CYP3A4 substrate + 0.6969 69.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8701 87.01%
CYP3A4 inhibition - 0.9258 92.58%
CYP2C9 inhibition - 0.7237 72.37%
CYP2C19 inhibition - 0.8311 83.11%
CYP2D6 inhibition - 0.9301 93.01%
CYP1A2 inhibition - 0.8032 80.32%
CYP2C8 inhibition - 0.5728 57.28%
CYP inhibitory promiscuity - 0.8745 87.45%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7149 71.49%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9147 91.47%
Skin irritation - 0.7020 70.20%
Skin corrosion - 0.9569 95.69%
Ames mutagenesis - 0.7306 73.06%
Human Ether-a-go-go-Related Gene inhibition + 0.8681 86.81%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.5055 50.55%
skin sensitisation - 0.8339 83.39%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity + 0.6609 66.09%
Acute Oral Toxicity (c) III 0.7053 70.53%
Estrogen receptor binding + 0.8298 82.98%
Androgen receptor binding + 0.6364 63.64%
Thyroid receptor binding + 0.6740 67.40%
Glucocorticoid receptor binding + 0.7780 77.80%
Aromatase binding - 0.5133 51.33%
PPAR gamma + 0.7406 74.06%
Honey bee toxicity - 0.7433 74.33%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6455 64.55%
Fish aquatic toxicity + 0.9190 91.90%

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 99.09% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.90% 96.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 93.03% 95.50%
CHEMBL2061 P19793 Retinoid X receptor alpha 92.88% 91.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.63% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.37% 95.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.25% 98.75%
CHEMBL1870 P28702 Retinoid X receptor beta 88.13% 95.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.60% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.41% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 86.29% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.22% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.10% 97.09%
CHEMBL2581 P07339 Cathepsin D 84.75% 98.95%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.21% 91.71%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.84% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.11% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.78% 95.89%
CHEMBL2004 P48443 Retinoid X receptor gamma 82.74% 100.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.38% 97.47%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.36% 92.62%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.34% 91.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.75% 99.23%

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 16061306
LOTUS LTS0045054
wikiData Q105359591