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(1S,2S,4S,5S,7R,8S,9R,10R,16R,28E,33S,34S,36R,37R)-4,9,33-trihydroxy-10-methoxy-1,8,13,28-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.14,8.02,16.05,7.010,14.016,39.033,37.034,36.015,40]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone

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 792ee617-9690-4cfc-8868-1697e67d8aa9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,2S,4S,5S,7R,8S,9R,10R,16R,28E,33S,34S,36R,37R)-4,9,33-trihydroxy-10-methoxy-1,8,13,28-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.14,8.02,16.05,7.010,14.016,39.033,37.034,36.015,40]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H44O14/c1-16-8-28(43)52-15-38(48)23-9-20(23)35(3)24(38)11-19-18(14-51-27(42)7-6-26(41)50-13-16)33(45)53-39(19)25(35)12-37(47)22-10-21(22)36(4)31(37)30(39)29-17(2)32(44)54-40(29,49-5)34(36)46/h8,20-25,34,46-48H,6-7,9-15H2,1-5H3/b16-8+/t20-,21-,22+,23+,24-,25+,34-,35+,36+,37+,38+,39+,40-/m1/s1
InChI Key IFZDAGZHCRJNTO-FWRLJKOGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H44O14
Molecular Weight 748.80 g/mol
Exact Mass 748.27310607 g/mol
Topological Polar Surface Area (TPSA) 201.00 Ų
XlogP -1.30
Atomic LogP (AlogP) 1.65
H-Bond Acceptor 14
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,4S,5S,7R,8S,9R,10R,16R,28E,33S,34S,36R,37R)-4,9,33-trihydroxy-10-methoxy-1,8,13,28-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.14,8.02,16.05,7.010,14.016,39.033,37.034,36.015,40]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9787 97.87%
Caco-2 - 0.8400 84.00%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8260 82.60%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8393 83.93%
OATP1B3 inhibitior + 0.9692 96.92%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6021 60.21%
BSEP inhibitior + 0.9631 96.31%
P-glycoprotein inhibitior + 0.7803 78.03%
P-glycoprotein substrate + 0.7073 70.73%
CYP3A4 substrate + 0.7402 74.02%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8903 89.03%
CYP3A4 inhibition - 0.7414 74.14%
CYP2C9 inhibition - 0.8258 82.58%
CYP2C19 inhibition - 0.9105 91.05%
CYP2D6 inhibition - 0.9473 94.73%
CYP1A2 inhibition - 0.8674 86.74%
CYP2C8 inhibition + 0.7391 73.91%
CYP inhibitory promiscuity - 0.9484 94.84%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.5437 54.37%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9128 91.28%
Skin irritation - 0.5160 51.60%
Skin corrosion - 0.9370 93.70%
Ames mutagenesis + 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4578 45.78%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5041 50.41%
skin sensitisation - 0.9062 90.62%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.6025 60.25%
Acute Oral Toxicity (c) I 0.4316 43.16%
Estrogen receptor binding + 0.7703 77.03%
Androgen receptor binding + 0.7595 75.95%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7589 75.89%
Aromatase binding + 0.7129 71.29%
PPAR gamma + 0.7548 75.48%
Honey bee toxicity - 0.6571 65.71%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9752 97.52%

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 98.91% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.35% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.63% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.87% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.85% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.00% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.91% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.63% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.53% 89.00%
CHEMBL1902 P62942 FK506-binding protein 1A 90.04% 97.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.91% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.81% 94.45%
CHEMBL2039 P27338 Monoamine oxidase B 84.06% 92.51%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.02% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.49% 82.69%
CHEMBL1871 P10275 Androgen Receptor 83.44% 96.43%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.52% 82.38%

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 163010785
LOTUS LTS0053566
wikiData Q105112489