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[(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aS,10bR)-3,7-diacetyloxy-6-butanoyloxy-8-hydroxy-3a,5a,9-trimethyl-2-(2-methylpropanoyloxy)-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate

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 5a8b7291-c99a-4b25-8d83-f3ef4c6bf26b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aS,10bR)-3,7-diacetyloxy-6-butanoyloxy-8-hydroxy-3a,5a,9-trimethyl-2-(2-methylpropanoyloxy)-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H56O11/c1-12-14-25(39)45-24-17-35(10)23(16-20(7)29(41)31(43-21(8)37)32(35)46-26(40)15-13-2)28-27(18(3)4)30(47-34(42)19(5)6)33(36(24,28)11)44-22(9)38/h16,18-19,23-24,27-33,41H,12-15,17H2,1-11H3/t23-,24-,27+,28+,29-,30+,31-,32+,33-,35+,36-/m0/s1
InChI Key XOFKOOWATCLMSC-RNYGHREFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H56O11
Molecular Weight 664.80 g/mol
Exact Mass 664.38226260 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.10
H-Bond Acceptor 11
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 [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aS,10bR)-3,7-diacetyloxy-6-butanoyloxy-8-hydroxy-3a,5a,9-trimethyl-2-(2-methylpropanoyloxy)-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9934 99.34%
Caco-2 - 0.7873 78.73%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7181 71.81%
OATP2B1 inhibitior - 0.8650 86.50%
OATP1B1 inhibitior + 0.8440 84.40%
OATP1B3 inhibitior + 0.9063 90.63%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8939 89.39%
P-glycoprotein inhibitior + 0.8491 84.91%
P-glycoprotein substrate + 0.5750 57.50%
CYP3A4 substrate + 0.6738 67.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8465 84.65%
CYP3A4 inhibition - 0.8153 81.53%
CYP2C9 inhibition - 0.7270 72.70%
CYP2C19 inhibition - 0.8127 81.27%
CYP2D6 inhibition - 0.9132 91.32%
CYP1A2 inhibition - 0.8208 82.08%
CYP2C8 inhibition + 0.5081 50.81%
CYP inhibitory promiscuity - 0.9113 91.13%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6075 60.75%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9044 90.44%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9306 93.06%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5711 57.11%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.6368 63.68%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.8303 83.03%
Acute Oral Toxicity (c) III 0.4959 49.59%
Estrogen receptor binding + 0.7801 78.01%
Androgen receptor binding + 0.6281 62.81%
Thyroid receptor binding - 0.5165 51.65%
Glucocorticoid receptor binding + 0.7805 78.05%
Aromatase binding + 0.7165 71.65%
PPAR gamma + 0.7299 72.99%
Honey bee toxicity - 0.6998 69.98%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9908 99.08%

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 99.09% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.68% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.88% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 96.64% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.19% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.19% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.79% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.99% 92.62%
CHEMBL2996 Q05655 Protein kinase C delta 89.85% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.44% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.06% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 86.07% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.62% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.61% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.49% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.94% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.85% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.99% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.44% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.91% 93.56%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.79% 82.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.49% 96.47%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.57% 96.77%

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 163106590
LOTUS LTS0157502
wikiData Q105337727