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[(1R,3R,4R,5R,7S,10R,11R,12R,14S)-4,11,12-triacetyloxy-1-hydroxy-10,14,17-trimethyl-6-methylidene-16-oxatetracyclo[11.3.1.03,14.05,10]heptadec-13(17)-en-7-yl] (E)-3-phenylprop-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 dcbe0350-bc11-4d45-97d5-0950048dde9b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [(1R,3R,4R,5R,7S,10R,11R,12R,14S)-4,11,12-triacetyloxy-1-hydroxy-10,14,17-trimethyl-6-methylidene-16-oxatetracyclo[11.3.1.03,14.05,10]heptadec-13(17)-en-7-yl] (E)-3-phenylprop-2-enoate
SMILES (Canonical) CC1=C2C(C(C3(CCC(C(=C)C3C(C4C2(COC1(C4)O)C)OC(=O)C)OC(=O)C=CC5=CC=CC=C5)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]4[C@@]2(CO[C@@]1(C4)O)C)OC(=O)C)OC(=O)/C=C/C5=CC=CC=C5)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C35H42O10/c1-19-26(45-27(39)14-13-24-11-9-8-10-12-24)15-16-33(6)28(19)30(42-21(3)36)25-17-35(40)20(2)29(34(25,7)18-41-35)31(43-22(4)37)32(33)44-23(5)38/h8-14,25-26,28,30-32,40H,1,15-18H2,2-7H3/b14-13+/t25-,26-,28-,30+,31+,32-,33+,34-,35+/m0/s1
InChI Key CEAAWQZVSISBFI-SFASVNLVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H42O10
Molecular Weight 622.70 g/mol
Exact Mass 622.27779753 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 4.45
H-Bond Acceptor 10
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 [(1R,3R,4R,5R,7S,10R,11R,12R,14S)-4,11,12-triacetyloxy-1-hydroxy-10,14,17-trimethyl-6-methylidene-16-oxatetracyclo[11.3.1.03,14.05,10]heptadec-13(17)-en-7-yl] (E)-3-phenylprop-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 + 0.9846 98.46%
Caco-2 - 0.8275 82.75%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8187 81.87%
OATP2B1 inhibitior - 0.8605 86.05%
OATP1B1 inhibitior + 0.8556 85.56%
OATP1B3 inhibitior + 0.9163 91.63%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7798 77.98%
BSEP inhibitior + 0.9726 97.26%
P-glycoprotein inhibitior + 0.8588 85.88%
P-glycoprotein substrate + 0.5054 50.54%
CYP3A4 substrate + 0.7050 70.50%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8809 88.09%
CYP3A4 inhibition + 0.7230 72.30%
CYP2C9 inhibition - 0.7638 76.38%
CYP2C19 inhibition - 0.8068 80.68%
CYP2D6 inhibition - 0.9064 90.64%
CYP1A2 inhibition - 0.5975 59.75%
CYP2C8 inhibition + 0.8323 83.23%
CYP inhibitory promiscuity - 0.9295 92.95%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6599 65.99%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9099 90.99%
Skin irritation - 0.5569 55.69%
Skin corrosion - 0.9352 93.52%
Ames mutagenesis - 0.7128 71.28%
Human Ether-a-go-go-Related Gene inhibition + 0.6993 69.93%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5560 55.60%
skin sensitisation - 0.8190 81.90%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7884 78.84%
Acute Oral Toxicity (c) III 0.5726 57.26%
Estrogen receptor binding + 0.8017 80.17%
Androgen receptor binding + 0.7307 73.07%
Thyroid receptor binding + 0.6323 63.23%
Glucocorticoid receptor binding + 0.8010 80.10%
Aromatase binding + 0.6579 65.79%
PPAR gamma + 0.7947 79.47%
Honey bee toxicity - 0.7023 70.23%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9922 99.22%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.47% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 97.35% 90.17%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.97% 93.99%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.64% 91.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 95.58% 94.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 95.47% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.20% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.69% 96.09%
CHEMBL5028 O14672 ADAM10 90.07% 97.50%
CHEMBL1951 P21397 Monoamine oxidase A 89.44% 91.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.64% 96.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 88.38% 94.08%
CHEMBL2581 P07339 Cathepsin D 86.98% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.35% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.61% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.03% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.82% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.03% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.90% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.85% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.94% 91.19%
CHEMBL5805 Q9NR97 Toll-like receptor 8 80.88% 96.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.24% 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.
Taxus cuspidata

Cross-Links

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PubChem 21631755
LOTUS LTS0249224
wikiData Q104955374