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[12-acetyloxy-4-(furan-3-yl)-6a,12a-dihydroxy-9-(2-methoxy-2-oxoethyl)-4a,8,10,10-tetramethyl-2-oxo-5,6,9,11,11a,12-hexahydro-4H-pyrano[4,3-a]xanthen-11-yl] 2-methylbut-2-enoate

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 74a19f40-2a27-4fe9-8799-b3e3b7baecc7
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [12-acetyloxy-4-(furan-3-yl)-6a,12a-dihydroxy-9-(2-methoxy-2-oxoethyl)-4a,8,10,10-tetramethyl-2-oxo-5,6,9,11,11a,12-hexahydro-4H-pyrano[4,3-a]xanthen-11-yl] 2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C2C(C3(C4=CC(=O)OC(C4(CCC3(OC2=C(C(C1(C)C)CC(=O)OC)C)O)C)C5=COC=C5)O)OC(=O)C
SMILES (Isomeric) CC=C(C)C(=O)OC1C2C(C3(C4=CC(=O)OC(C4(CCC3(OC2=C(C(C1(C)C)CC(=O)OC)C)O)C)C5=COC=C5)O)OC(=O)C
InChI InChI=1S/C34H42O12/c1-9-17(2)30(38)45-28-25-26(18(3)21(31(28,5)6)14-23(36)41-8)46-33(39)12-11-32(7)22(34(33,40)29(25)43-19(4)35)15-24(37)44-27(32)20-10-13-42-16-20/h9-10,13,15-16,21,25,27-29,39-40H,11-12,14H2,1-8H3
InChI Key PERCWOXLOHUPKZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H42O12
Molecular Weight 642.70 g/mol
Exact Mass 642.26762677 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 3.97
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [12-acetyloxy-4-(furan-3-yl)-6a,12a-dihydroxy-9-(2-methoxy-2-oxoethyl)-4a,8,10,10-tetramethyl-2-oxo-5,6,9,11,11a,12-hexahydro-4H-pyrano[4,3-a]xanthen-11-yl] 2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9739 97.39%
Caco-2 - 0.8038 80.38%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7949 79.49%
OATP2B1 inhibitior - 0.5691 56.91%
OATP1B1 inhibitior - 0.4244 42.44%
OATP1B3 inhibitior + 0.8475 84.75%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9860 98.60%
P-glycoprotein inhibitior + 0.8470 84.70%
P-glycoprotein substrate + 0.6680 66.80%
CYP3A4 substrate + 0.7060 70.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8852 88.52%
CYP3A4 inhibition + 0.5968 59.68%
CYP2C9 inhibition - 0.7009 70.09%
CYP2C19 inhibition - 0.7837 78.37%
CYP2D6 inhibition - 0.8823 88.23%
CYP1A2 inhibition - 0.8566 85.66%
CYP2C8 inhibition + 0.7839 78.39%
CYP inhibitory promiscuity - 0.7903 79.03%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4803 48.03%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.8982 89.82%
Skin irritation - 0.6364 63.64%
Skin corrosion - 0.9097 90.97%
Ames mutagenesis - 0.5878 58.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7278 72.78%
Micronuclear - 0.6100 61.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8380 83.80%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5130 51.30%
Acute Oral Toxicity (c) I 0.5918 59.18%
Estrogen receptor binding + 0.7868 78.68%
Androgen receptor binding + 0.7446 74.46%
Thyroid receptor binding + 0.5958 59.58%
Glucocorticoid receptor binding + 0.8177 81.77%
Aromatase binding + 0.7037 70.37%
PPAR gamma + 0.7788 77.88%
Honey bee toxicity - 0.6657 66.57%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9722 97.22%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.34% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.89% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.55% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.62% 94.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 89.57% 85.30%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.12% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.60% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.21% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.05% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.96% 93.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.51% 91.24%
CHEMBL221 P23219 Cyclooxygenase-1 86.45% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.42% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.12% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 84.75% 91.19%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.59% 81.11%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.28% 94.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.96% 91.07%
CHEMBL4208 P20618 Proteasome component C5 81.51% 90.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.69% 95.71%

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.
Xylocarpus granatum

Cross-Links

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PubChem 73240555
LOTUS LTS0248035
wikiData Q105207269