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[6-Acetyl-8-acetyloxy-14-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] 2-methylbut-2-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 83d68da3-f75f-458e-b273-d819f61354a2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [6-acetyl-8-acetyloxy-14-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] 2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C2C3(CCC(CC3CCC24C5(O4)CCC(C5(C1OC(=O)C)C)C(=O)C)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)C)O)OC)O)OC)C
SMILES (Isomeric) CC=C(C)C(=O)OC1C2C3(CCC(CC3CCC24C5(O4)CCC(C5(C1OC(=O)C)C)C(=O)C)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)C)O)OC)O)OC)C
InChI InChI=1S/C42H64O14/c1-11-20(2)37(47)54-34-35-39(7)15-13-26(53-29-19-28(48-9)32(23(5)50-29)55-38-31(46)33(49-10)30(45)22(4)51-38)18-25(39)12-16-41(35)42(56-41)17-14-27(21(3)43)40(42,8)36(34)52-24(6)44/h11,22-23,25-36,38,45-46H,12-19H2,1-10H3
InChI Key OHDJGUWKOIBIKY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H64O14
Molecular Weight 792.90 g/mol
Exact Mass 792.42960671 g/mol
Topological Polar Surface Area (TPSA) 178.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.94
H-Bond Acceptor 14
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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191729-43-8

2D Structure

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2D Structure of [6-Acetyl-8-acetyloxy-14-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] 2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9179 91.79%
Caco-2 - 0.8639 86.39%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6374 63.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8392 83.92%
OATP1B3 inhibitior + 0.9725 97.25%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7521 75.21%
BSEP inhibitior + 0.9223 92.23%
P-glycoprotein inhibitior + 0.7826 78.26%
P-glycoprotein substrate + 0.6750 67.50%
CYP3A4 substrate + 0.7425 74.25%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.8918 89.18%
CYP3A4 inhibition - 0.8804 88.04%
CYP2C9 inhibition - 0.8874 88.74%
CYP2C19 inhibition - 0.9165 91.65%
CYP2D6 inhibition - 0.9444 94.44%
CYP1A2 inhibition - 0.7600 76.00%
CYP2C8 inhibition + 0.5838 58.38%
CYP inhibitory promiscuity - 0.9381 93.81%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6031 60.31%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9107 91.07%
Skin irritation - 0.5819 58.19%
Skin corrosion - 0.9162 91.62%
Ames mutagenesis - 0.6078 60.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7108 71.08%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.8231 82.31%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.6522 65.22%
Acute Oral Toxicity (c) IV 0.3210 32.10%
Estrogen receptor binding + 0.7521 75.21%
Androgen receptor binding + 0.7312 73.12%
Thyroid receptor binding - 0.5375 53.75%
Glucocorticoid receptor binding + 0.7546 75.46%
Aromatase binding + 0.6737 67.37%
PPAR gamma + 0.7507 75.07%
Honey bee toxicity - 0.6115 61.15%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5745 57.45%
Fish aquatic toxicity + 0.9614 96.14%

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 97.89% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.32% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.12% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.53% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 92.22% 91.19%
CHEMBL4302 P08183 P-glycoprotein 1 91.13% 92.98%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.84% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.99% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.51% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.34% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.88% 99.23%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 85.86% 97.31%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.03% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.73% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.25% 97.14%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.15% 95.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.75% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.40% 86.33%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.72% 95.36%
CHEMBL5255 O00206 Toll-like receptor 4 81.62% 92.50%
CHEMBL5028 O14672 ADAM10 81.52% 97.50%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.48% 98.99%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.47% 96.38%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 81.11% 91.65%
CHEMBL2581 P07339 Cathepsin D 80.64% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.56% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.54% 94.00%
CHEMBL325 Q13547 Histone deacetylase 1 80.33% 95.92%

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.
Gongronemopsis tenacissima

Cross-Links

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PubChem 137796431
LOTUS LTS0077757
wikiData Q104399253