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methyl 2-[2-[4,5-diacetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate

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 503a68dd-b51d-4c08-abf1-f197b38b5b0d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name methyl 2-[2-[4,5-diacetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
SMILES (Canonical) CC(=O)OC1C(C(=C)C23C(O2)CC(C3(C1OC(=O)C)C)C4=CC(=O)OC4O)C5(C=CC(=O)C(C5CC(=O)OC)(C)C)C
SMILES (Isomeric) CC(=O)OC1C(C(=C)C23C(O2)CC(C3(C1OC(=O)C)C)C4=CC(=O)OC4O)C5(C=CC(=O)C(C5CC(=O)OC)(C)C)C
InChI InChI=1S/C31H38O11/c1-14-24(29(6)10-9-20(34)28(4,5)19(29)13-22(35)38-8)25(39-15(2)32)26(40-16(3)33)30(7)18(12-21-31(14,30)42-21)17-11-23(36)41-27(17)37/h9-11,18-19,21,24-27,37H,1,12-13H2,2-8H3
InChI Key XOWAOIDYRGQZSZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H38O11
Molecular Weight 586.60 g/mol
Exact Mass 586.24141202 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 2.35
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 2-[2-[4,5-diacetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9636 96.36%
Caco-2 - 0.7983 79.83%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7285 72.85%
OATP2B1 inhibitior - 0.7177 71.77%
OATP1B1 inhibitior + 0.7449 74.49%
OATP1B3 inhibitior - 0.2406 24.06%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9382 93.82%
P-glycoprotein inhibitior + 0.8522 85.22%
P-glycoprotein substrate + 0.6900 69.00%
CYP3A4 substrate + 0.7153 71.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8862 88.62%
CYP3A4 inhibition + 0.7815 78.15%
CYP2C9 inhibition - 0.7745 77.45%
CYP2C19 inhibition - 0.7449 74.49%
CYP2D6 inhibition - 0.9159 91.59%
CYP1A2 inhibition - 0.8862 88.62%
CYP2C8 inhibition + 0.6453 64.53%
CYP inhibitory promiscuity - 0.6601 66.01%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4694 46.94%
Eye corrosion - 0.9837 98.37%
Eye irritation - 0.8915 89.15%
Skin irritation - 0.6646 66.46%
Skin corrosion - 0.9087 90.87%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4752 47.52%
Micronuclear - 0.5700 57.00%
Hepatotoxicity + 0.5459 54.59%
skin sensitisation - 0.7454 74.54%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.5263 52.63%
Acute Oral Toxicity (c) I 0.3884 38.84%
Estrogen receptor binding + 0.7524 75.24%
Androgen receptor binding + 0.7389 73.89%
Thyroid receptor binding + 0.6323 63.23%
Glucocorticoid receptor binding + 0.8044 80.44%
Aromatase binding + 0.6687 66.87%
PPAR gamma + 0.7570 75.70%
Honey bee toxicity - 0.7237 72.37%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9580 95.80%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.58% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.55% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.66% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.23% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 91.30% 91.19%
CHEMBL2996 Q05655 Protein kinase C delta 89.44% 97.79%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.85% 94.00%
CHEMBL2581 P07339 Cathepsin D 86.31% 98.95%
CHEMBL4208 P20618 Proteasome component C5 85.86% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.67% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.35% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.02% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.51% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.41% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.92% 95.50%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 82.56% 90.48%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.46% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.44% 100.00%

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.
Turraea parvifolia

Cross-Links

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PubChem 22297695
LOTUS LTS0008024
wikiData Q105337964