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[3,4,5-Triacetyloxy-6-[[8-(6-hydroxy-6-methylhept-4-en-2-yl)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxan-2-yl]methyl acetate

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 53454a0e-bbb2-4d9e-babe-964493f17e6c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name [3,4,5-triacetyloxy-6-[[8-(6-hydroxy-6-methylhept-4-en-2-yl)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxan-2-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H66O12/c1-25(13-12-18-39(6,7)49)30-16-19-42(11)32-17-20-44-33(43(32,24-51-44)22-21-41(30,42)10)14-15-34(40(44,8)9)56-38-37(54-29(5)48)36(53-28(4)47)35(52-27(3)46)31(55-38)23-50-26(2)45/h12,17-18,20,25,30-38,49H,13-16,19,21-24H2,1-11H3
InChI Key AOOVSOSBQZZYPP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H66O12
Molecular Weight 787.00 g/mol
Exact Mass 786.45542754 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.40
H-Bond Acceptor 12
H-Bond Donor 1
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Triacetyloxy-6-[[8-(6-hydroxy-6-methylhept-4-en-2-yl)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxan-2-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8995 89.95%
Caco-2 - 0.8527 85.27%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8308 83.08%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8263 82.63%
OATP1B3 inhibitior + 0.8407 84.07%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9943 99.43%
P-glycoprotein inhibitior + 0.7991 79.91%
P-glycoprotein substrate + 0.5301 53.01%
CYP3A4 substrate + 0.7293 72.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8842 88.42%
CYP3A4 inhibition - 0.9308 93.08%
CYP2C9 inhibition - 0.8585 85.85%
CYP2C19 inhibition - 0.8497 84.97%
CYP2D6 inhibition - 0.9564 95.64%
CYP1A2 inhibition - 0.9106 91.06%
CYP2C8 inhibition + 0.6748 67.48%
CYP inhibitory promiscuity - 0.9321 93.21%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5557 55.57%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9069 90.69%
Skin irritation - 0.6393 63.93%
Skin corrosion - 0.9304 93.04%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6518 65.18%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8990 89.90%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7570 75.70%
Acute Oral Toxicity (c) I 0.6225 62.25%
Estrogen receptor binding + 0.7737 77.37%
Androgen receptor binding + 0.7412 74.12%
Thyroid receptor binding + 0.5289 52.89%
Glucocorticoid receptor binding + 0.7919 79.19%
Aromatase binding + 0.6652 66.52%
PPAR gamma + 0.7670 76.70%
Honey bee toxicity - 0.6659 66.59%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9825 98.25%

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 99.37% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.89% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.46% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.02% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.22% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.14% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.05% 96.77%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.69% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.63% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.84% 97.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.44% 89.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 89.22% 97.28%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.75% 89.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 88.32% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.97% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.90% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.76% 96.47%
CHEMBL5255 O00206 Toll-like receptor 4 86.54% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.56% 92.62%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.28% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.97% 91.07%
CHEMBL5028 O14672 ADAM10 83.62% 97.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.26% 89.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.67% 95.56%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.23% 82.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.17% 93.04%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.81% 91.03%
CHEMBL3474 P14555 Phospholipase A2 group IIA 80.69% 94.05%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.25% 94.33%

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.
Momordica charantia

Cross-Links

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PubChem 163003629
LOTUS LTS0040625
wikiData Q104915850