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[(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aS,10bR)-2,3,6-tri(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-7-propanoyloxy-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 c4822684-5db0-4816-8bda-36c3290f6ef5
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)-2,3,6-tri(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-7-propanoyloxy-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/C39H62O11/c1-11-16-27(41)46-25-21-38(9)24(20-23(8)33(45)35(47-26(40)15-5)36(38)49-29(43)18-13-3)32-31(22(6)7)34(48-28(42)17-12-2)37(39(25,32)10)50-30(44)19-14-4/h20,22,24-25,31-37,45H,11-19,21H2,1-10H3/t24-,25-,31+,32+,33-,34+,35-,36+,37-,38+,39-/m0/s1
InChI Key SZVUOCJFUXHIPT-FDGUQOOCSA-N
Popularity 2 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 6.60
Atomic LogP (AlogP) 6.41
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 15

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)-2,3,6-tri(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-7-propanoyloxy-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 - 0.7989 79.89%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7181 71.81%
OATP2B1 inhibitior - 0.8611 86.11%
OATP1B1 inhibitior + 0.8464 84.64%
OATP1B3 inhibitior + 0.9063 90.63%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9652 96.52%
P-glycoprotein inhibitior + 0.8351 83.51%
P-glycoprotein substrate + 0.6052 60.52%
CYP3A4 substrate + 0.6527 65.27%
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 + 0.4659 46.59%
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 - 0.9095 90.95%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9306 93.06%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4840 48.40%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.6368 63.68%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.9118 91.18%
Acute Oral Toxicity (c) III 0.4959 49.59%
Estrogen receptor binding + 0.7862 78.62%
Androgen receptor binding + 0.6264 62.64%
Thyroid receptor binding - 0.5127 51.27%
Glucocorticoid receptor binding + 0.7809 78.09%
Aromatase binding + 0.7010 70.10%
PPAR gamma + 0.6949 69.49%
Honey bee toxicity - 0.7550 75.50%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
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 99.03% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.20% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.63% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 96.54% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.32% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.23% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.62% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.50% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 86.58% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.52% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.94% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 85.78% 97.79%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.77% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.76% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.75% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.84% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.68% 99.23%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.18% 97.36%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.66% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 81.44% 91.19%

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 162819069
LOTUS LTS0129448
wikiData Q105264436