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[(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,3a,9-triacetyloxy-5-hydroxy-9a-(hydroxymethyl)-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-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 845cd013-1d42-456a-bf88-398093e6f72a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,3a,9-triacetyloxy-5-hydroxy-9a-(hydroxymethyl)-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H42O11/c1-9-10-22(35)40-26-23-24(39-18(6)33)16(4)13-30(23,41-19(7)34)27(36)28(8,37)25-20(15(2)3)11-12-21(38-17(5)32)29(25,26)14-31/h11-12,16,20-21,23-26,31,37H,2,9-10,13-14H2,1,3-8H3/t16-,20+,21+,23+,24-,25-,26+,28-,29+,30+/m0/s1
InChI Key HVJGBVNOKNHPSM-CHILZOPTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O11
Molecular Weight 578.60 g/mol
Exact Mass 578.27271215 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.21
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,3a,9-triacetyloxy-5-hydroxy-9a-(hydroxymethyl)-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-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 + 0.9614 96.14%
Caco-2 - 0.7646 76.46%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6774 67.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8571 85.71%
OATP1B3 inhibitior + 0.9210 92.10%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8316 83.16%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate + 0.6760 67.60%
CYP3A4 substrate + 0.6832 68.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8850 88.50%
CYP3A4 inhibition - 0.7111 71.11%
CYP2C9 inhibition - 0.6905 69.05%
CYP2C19 inhibition - 0.8386 83.86%
CYP2D6 inhibition - 0.9105 91.05%
CYP1A2 inhibition - 0.7827 78.27%
CYP2C8 inhibition + 0.4589 45.89%
CYP inhibitory promiscuity - 0.8076 80.76%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9343 93.43%
Carcinogenicity (trinary) Non-required 0.5969 59.69%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9010 90.10%
Skin irritation + 0.4902 49.02%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6507 65.07%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8266 82.66%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.5626 56.26%
Acute Oral Toxicity (c) III 0.6597 65.97%
Estrogen receptor binding + 0.6947 69.47%
Androgen receptor binding + 0.6952 69.52%
Thyroid receptor binding - 0.4940 49.40%
Glucocorticoid receptor binding + 0.7416 74.16%
Aromatase binding + 0.6968 69.68%
PPAR gamma + 0.6438 64.38%
Honey bee toxicity - 0.7014 70.14%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5314 53.14%
Fish aquatic toxicity + 0.9609 96.09%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.29% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.63% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.54% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.19% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 95.69% 83.82%
CHEMBL1951 P21397 Monoamine oxidase A 93.87% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.86% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 89.14% 97.79%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.99% 82.69%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.93% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 84.85% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.09% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.70% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.53% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.19% 95.56%
CHEMBL299 P17252 Protein kinase C alpha 82.82% 98.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.78% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.77% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.52% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.35% 99.23%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.29% 94.80%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.25% 89.34%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.01% 82.50%

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.
Euphorbia polycaulis

Cross-Links

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PubChem 15517914
LOTUS LTS0043170
wikiData Q104667726