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[(1R,2R,3R,4S,5aR,6S,7S,8S,10aS,10bR)-7-acetyloxy-3,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-4-propanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-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 ec539a52-b4f1-4576-9ec7-20791b8b8226
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [(1R,2R,3R,4S,5aR,6S,7S,8S,10aS,10bR)-7-acetyloxy-3,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-4-propanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-yl] butanoate
SMILES (Canonical) CCCC(=O)OC1C(C2C3C=C(C(C(C(C3(CC(C2(C1OC(=O)CCC)C)OC(=O)CC)C)OC(=O)CCC)OC(=O)C)O)C)C(C)C
SMILES (Isomeric) CCCC(=O)O[C@@H]1[C@@H]([C@H]2[C@@H]3C=C([C@@H]([C@@H]([C@H]([C@@]3(C[C@@H](C2([C@H]1OC(=O)CCC)C)OC(=O)CC)C)OC(=O)CCC)OC(=O)C)O)C)C(C)C
InChI InChI=1S/C37H58O11/c1-11-15-26(40)46-32-29(20(5)6)30-23-18-21(7)31(43)33(44-22(8)38)34(47-27(41)16-12-2)36(23,9)19-24(45-25(39)14-4)37(30,10)35(32)48-28(42)17-13-3/h18,20,23-24,29-35,43H,11-17,19H2,1-10H3/t23-,24-,29+,30+,31-,32+,33-,34+,35-,36+,37?/m0/s1
InChI Key KIYAOSXQIPPTIE-PDLHQYBYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H58O11
Molecular Weight 678.80 g/mol
Exact Mass 678.39791266 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.63
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,3R,4S,5aR,6S,7S,8S,10aS,10bR)-7-acetyloxy-3,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-4-propanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-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 - 0.7952 79.52%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7181 71.81%
OATP2B1 inhibitior - 0.8617 86.17%
OATP1B1 inhibitior + 0.8402 84.02%
OATP1B3 inhibitior + 0.9063 90.63%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9501 95.01%
P-glycoprotein inhibitior + 0.8457 84.57%
P-glycoprotein substrate + 0.6355 63.55%
CYP3A4 substrate + 0.6718 67.18%
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 + 0.4931 49.31%
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 - 0.9072 90.72%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9306 93.06%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.6368 63.68%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.8679 86.79%
Acute Oral Toxicity (c) III 0.4959 49.59%
Estrogen receptor binding + 0.7635 76.35%
Androgen receptor binding + 0.6116 61.16%
Thyroid receptor binding - 0.5237 52.37%
Glucocorticoid receptor binding + 0.7796 77.96%
Aromatase binding + 0.6963 69.63%
PPAR gamma + 0.7020 70.20%
Honey bee toxicity - 0.7233 72.33%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
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 99.17% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.85% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.52% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.07% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.27% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 94.56% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.20% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.64% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 87.51% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.25% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.88% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.31% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 86.23% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.75% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.54% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.46% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.13% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 83.79% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.68% 99.23%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.10% 82.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163186841
LOTUS LTS0194040
wikiData Q105141723