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(3,4,5-trihydroxyoxan-2-yl) 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoate

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 2d5c14c1-82da-46d6-9ba1-ca8625ff1124
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3,4,5-trihydroxyoxan-2-yl) 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H60O8/c1-21(2)22(3)10-11-24(33(43)46-34-32(42)31(41)28(40)20-44-34)25-14-18-38(9)27-12-13-29-35(5,6)30(45-23(4)39)16-17-36(29,7)26(27)15-19-37(25,38)8/h21,24-25,28-32,34,40-42H,3,10-20H2,1-2,4-9H3
InChI Key XLFNYXBDIFFFJX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H60O8
Molecular Weight 644.90 g/mol
Exact Mass 644.42881887 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 6.80
Atomic LogP (AlogP) 6.26
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3,4,5-trihydroxyoxan-2-yl) 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8964 89.64%
Caco-2 - 0.8463 84.63%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8554 85.54%
OATP2B1 inhibitior - 0.7174 71.74%
OATP1B1 inhibitior + 0.6847 68.47%
OATP1B3 inhibitior + 0.8451 84.51%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6850 68.50%
BSEP inhibitior + 0.6651 66.51%
P-glycoprotein inhibitior + 0.7616 76.16%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7231 72.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8643 86.43%
CYP3A4 inhibition - 0.7512 75.12%
CYP2C9 inhibition - 0.7453 74.53%
CYP2C19 inhibition - 0.8683 86.83%
CYP2D6 inhibition - 0.9399 93.99%
CYP1A2 inhibition - 0.8334 83.34%
CYP2C8 inhibition + 0.6741 67.41%
CYP inhibitory promiscuity - 0.9326 93.26%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7006 70.06%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9175 91.75%
Skin irritation + 0.5686 56.86%
Skin corrosion - 0.9364 93.64%
Ames mutagenesis - 0.6178 61.78%
Human Ether-a-go-go-Related Gene inhibition - 0.4331 43.31%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6319 63.19%
skin sensitisation - 0.8928 89.28%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6635 66.35%
Acute Oral Toxicity (c) III 0.5963 59.63%
Estrogen receptor binding + 0.6970 69.70%
Androgen receptor binding + 0.7534 75.34%
Thyroid receptor binding - 0.5323 53.23%
Glucocorticoid receptor binding + 0.7312 73.12%
Aromatase binding + 0.7034 70.34%
PPAR gamma + 0.6189 61.89%
Honey bee toxicity - 0.6588 65.88%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5155 51.55%
Fish aquatic toxicity + 0.9930 99.30%

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 98.61% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.59% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.42% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.82% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.34% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.50% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.96% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.24% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.81% 95.71%
CHEMBL4040 P28482 MAP kinase ERK2 87.75% 83.82%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.50% 95.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.40% 82.50%
CHEMBL340 P08684 Cytochrome P450 3A4 86.74% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.23% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.02% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.78% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.55% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.04% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.71% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.65% 91.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.77% 99.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.36% 82.69%
CHEMBL5028 O14672 ADAM10 82.31% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.71% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.10% 89.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.74% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.12% 86.33%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.09% 98.33%

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 72832164
LOTUS LTS0149448
wikiData Q105329937