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[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-8-[(Z,1S)-1-hydroxy-2-methylbut-2-enoxy]-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate

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 0f576a4d-989f-4d9b-9f5f-4c8822423877
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-8-[(Z,1S)-1-hydroxy-2-methylbut-2-enoxy]-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H52O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-30,38,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,30-,32-,33+,34+/m0/s1
InChI Key HATRDXDCPOXQJX-WPVMAPOLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H52O12
Molecular Weight 652.80 g/mol
Exact Mass 652.34587709 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.72
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-8-[(Z,1S)-1-hydroxy-2-methylbut-2-enoxy]-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9737 97.37%
Caco-2 - 0.8133 81.33%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7331 73.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8382 83.82%
OATP1B3 inhibitior + 0.8700 87.00%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9600 96.00%
P-glycoprotein inhibitior + 0.8108 81.08%
P-glycoprotein substrate + 0.8700 87.00%
CYP3A4 substrate + 0.7070 70.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8819 88.19%
CYP3A4 inhibition + 0.7960 79.60%
CYP2C9 inhibition + 0.8537 85.37%
CYP2C19 inhibition + 0.8601 86.01%
CYP2D6 inhibition - 0.9228 92.28%
CYP1A2 inhibition + 0.9106 91.06%
CYP2C8 inhibition + 0.6353 63.53%
CYP inhibitory promiscuity - 0.8693 86.93%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5505 55.05%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9122 91.22%
Skin irritation + 0.5425 54.25%
Skin corrosion - 0.9194 91.94%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6051 60.51%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8656 86.56%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.5800 58.00%
Acute Oral Toxicity (c) II 0.4100 41.00%
Estrogen receptor binding + 0.7798 77.98%
Androgen receptor binding + 0.7183 71.83%
Thyroid receptor binding - 0.5138 51.38%
Glucocorticoid receptor binding + 0.7905 79.05%
Aromatase binding + 0.7656 76.56%
PPAR gamma + 0.6879 68.79%
Honey bee toxicity - 0.7599 75.99%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6383 63.83%
Fish aquatic toxicity + 0.9925 99.25%

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 98.32% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.93% 91.11%
CHEMBL299 P17252 Protein kinase C alpha 95.53% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 95.49% 97.79%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.45% 99.17%
CHEMBL2581 P07339 Cathepsin D 94.00% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.20% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.83% 89.00%
CHEMBL230 P35354 Cyclooxygenase-2 91.74% 89.63%
CHEMBL5255 O00206 Toll-like receptor 4 90.88% 92.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.02% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.87% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.56% 92.62%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.54% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.13% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.55% 97.25%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.48% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.73% 97.29%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.28% 99.23%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.19% 82.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.54% 90.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.16% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.13% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.78% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.69% 94.33%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.65% 92.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.31% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.68% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.60% 97.14%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.01% 94.66%

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.
Thapsia garganica

Cross-Links

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PubChem 163087851
LOTUS LTS0272149
wikiData Q105025063