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

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 fb8e8f7a-73c0-4e24-a742-3026b3f551b0
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)-7-acetyloxy-3,4,6-tri(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-yl] (2R)-2-methylbutanoate
SMILES (Canonical) CCCC(=O)OC1CC2(C(C=C(C(C(C2OC(=O)CCC)OC(=O)C)O)C)C3C1(C(C(C3C(C)C)OC(=O)C(C)CC)OC(=O)CCC)C)C
SMILES (Isomeric) CCCC(=O)O[C@H]1C[C@@]2([C@@H](C=C([C@@H]([C@@H]([C@H]2OC(=O)CCC)OC(=O)C)O)C)[C@H]3[C@]1([C@H]([C@@H]([C@@H]3C(C)C)OC(=O)[C@H](C)CC)OC(=O)CCC)C)C
InChI InChI=1S/C39H62O11/c1-12-16-27(41)47-26-20-38(10)25(19-23(8)32(44)34(46-24(9)40)35(38)48-28(42)17-13-2)31-30(21(5)6)33(50-37(45)22(7)15-4)36(39(26,31)11)49-29(43)18-14-3/h19,21-22,25-26,30-36,44H,12-18,20H2,1-11H3/t22-,25+,26+,30-,31-,32+,33-,34+,35-,36+,38-,39+/m1/s1
InChI Key LRABKEIVBGXCTG-CPIKTJKBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H62O11
Molecular Weight 706.90 g/mol
Exact Mass 706.42921279 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 6.27
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 14

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)-7-acetyloxy-3,4,6-tri(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-yl] (2R)-2-methylbutanoate

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 - 0.8117 81.17%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7181 71.81%
OATP2B1 inhibitior - 0.8627 86.27%
OATP1B1 inhibitior + 0.8332 83.32%
OATP1B3 inhibitior + 0.9063 90.63%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9273 92.73%
P-glycoprotein inhibitior + 0.8349 83.49%
P-glycoprotein substrate + 0.6044 60.44%
CYP3A4 substrate + 0.6763 67.63%
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 + 0.5121 51.21%
CYP inhibitory promiscuity - 0.9113 91.13%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6075 60.75%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9068 90.68%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9306 93.06%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5767 57.67%
Micronuclear - 0.8400 84.00%
Hepatotoxicity + 0.5051 50.51%
skin sensitisation - 0.6368 63.68%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.8799 87.99%
Acute Oral Toxicity (c) III 0.4959 49.59%
Estrogen receptor binding + 0.7703 77.03%
Androgen receptor binding + 0.6338 63.38%
Thyroid receptor binding - 0.5199 51.99%
Glucocorticoid receptor binding + 0.7791 77.91%
Aromatase binding + 0.7064 70.64%
PPAR gamma + 0.7132 71.32%
Honey bee toxicity - 0.7216 72.16%
Biodegradation - 0.8000 80.00%
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 99.20% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.07% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.70% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.00% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 95.72% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.55% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 93.19% 97.79%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.04% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.61% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 86.41% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.23% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.58% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.58% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 85.19% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.80% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.52% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.56% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.49% 99.23%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.63% 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 163104938
LOTUS LTS0168000
wikiData Q105156024