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methyl (1R,2R,4S,8S,9S,11S,13R,14R,15R,17R)-8-(furan-3-yl)-1-hydroxy-9,13,18,18-tetramethyl-17-[(2R)-2-methylbutanoyl]oxy-19-methylidene-6,12-dioxo-3,7,16-trioxapentacyclo[12.2.2.14,11.02,13.04,9]nonadecane-15-carboxylate

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 d02238b7-eabf-42fe-ad0f-47450f54e193
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name methyl (1R,2R,4S,8S,9S,11S,13R,14R,15R,17R)-8-(furan-3-yl)-1-hydroxy-9,13,18,18-tetramethyl-17-[(2R)-2-methylbutanoyl]oxy-19-methylidene-6,12-dioxo-3,7,16-trioxapentacyclo[12.2.2.14,11.02,13.04,9]nonadecane-15-carboxylate
SMILES (Canonical) CCC(C)C(=O)OC1C(C2C(OC1(C3C2(C(=O)C4CC5(C(OC(=O)CC5(C4=C)O3)C6=COC=C6)C)C)O)C(=O)OC)(C)C
SMILES (Isomeric) CC[C@@H](C)C(=O)O[C@H]1[C@]2([C@H]3[C@@]([C@@H](C1(C)C)[C@@H](O2)C(=O)OC)(C(=O)[C@H]4C[C@]5([C@@H](OC(=O)C[C@@]5(C4=C)O3)C6=COC=C6)C)C)O
InChI InChI=1S/C32H40O11/c1-9-15(2)24(35)41-26-28(4,5)21-20(25(36)38-8)42-32(26,37)27-30(21,7)22(34)18-12-29(6)23(17-10-11-39-14-17)40-19(33)13-31(29,43-27)16(18)3/h10-11,14-15,18,20-21,23,26-27,37H,3,9,12-13H2,1-2,4-8H3/t15-,18+,20-,21-,23+,26-,27-,29+,30+,31+,32+/m1/s1
InChI Key AGULQVOIQGROLM-CNABYXTJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H40O11
Molecular Weight 600.70 g/mol
Exact Mass 600.25706209 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.44
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (1R,2R,4S,8S,9S,11S,13R,14R,15R,17R)-8-(furan-3-yl)-1-hydroxy-9,13,18,18-tetramethyl-17-[(2R)-2-methylbutanoyl]oxy-19-methylidene-6,12-dioxo-3,7,16-trioxapentacyclo[12.2.2.14,11.02,13.04,9]nonadecane-15-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9901 99.01%
Caco-2 - 0.8050 80.50%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6450 64.50%
OATP2B1 inhibitior - 0.7174 71.74%
OATP1B1 inhibitior - 0.3546 35.46%
OATP1B3 inhibitior - 0.6163 61.63%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8979 89.79%
P-glycoprotein inhibitior + 0.7689 76.89%
P-glycoprotein substrate + 0.6644 66.44%
CYP3A4 substrate + 0.7186 71.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8578 85.78%
CYP3A4 inhibition + 0.8620 86.20%
CYP2C9 inhibition - 0.7239 72.39%
CYP2C19 inhibition - 0.6829 68.29%
CYP2D6 inhibition - 0.9369 93.69%
CYP1A2 inhibition - 0.8524 85.24%
CYP2C8 inhibition + 0.7490 74.90%
CYP inhibitory promiscuity - 0.7249 72.49%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5350 53.50%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.8902 89.02%
Skin irritation - 0.6975 69.75%
Skin corrosion - 0.9377 93.77%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5101 51.01%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.5678 56.78%
skin sensitisation - 0.7868 78.68%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7826 78.26%
Acute Oral Toxicity (c) I 0.3856 38.56%
Estrogen receptor binding + 0.7284 72.84%
Androgen receptor binding + 0.7667 76.67%
Thyroid receptor binding + 0.6304 63.04%
Glucocorticoid receptor binding + 0.7698 76.98%
Aromatase binding + 0.6938 69.38%
PPAR gamma + 0.7586 75.86%
Honey bee toxicity - 0.6684 66.84%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 1.0000 100.00%

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 98.32% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.06% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.80% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 97.03% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.41% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.32% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 92.33% 97.79%
CHEMBL2581 P07339 Cathepsin D 90.11% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.33% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.79% 86.33%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 85.34% 80.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.50% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.47% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.71% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 81.65% 94.73%
CHEMBL255 P29275 Adenosine A2b receptor 81.19% 98.59%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.18% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.10% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.68% 97.14%

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.
Heynea trijuga

Cross-Links

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PubChem 163040737
LOTUS LTS0108705
wikiData Q104912055