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[(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',9',10'-triacetyloxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-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 0e967f18-de19-4228-8526-2cc1259f52c5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',9',10'-triacetyloxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (E)-3-phenylprop-2-enoate
SMILES (Canonical) CC1=C2C(C(C3(CCC(C4(C3C(C(C2(C)C)CC1=O)OC(=O)C)CO4)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@]4([C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)CO4)OC(=O)/C=C/C5=CC=CC=C5)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C35H42O10/c1-19-25(39)17-24-29(42-20(2)36)31-34(7,32(44-22(4)38)30(43-21(3)37)28(19)33(24,5)6)16-15-26(35(31)18-41-35)45-27(40)14-13-23-11-9-8-10-12-23/h8-14,24,26,29-32H,15-18H2,1-7H3/b14-13+/t24-,26-,29+,30+,31-,32-,34+,35-/m0/s1
InChI Key UJCZSWXREVYNSG-LWXGZBIQSA-N
Popularity 2 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 4.00
Atomic LogP (AlogP) 4.54
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',9',10'-triacetyloxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-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 + 0.9917 99.17%
Caco-2 - 0.7828 78.28%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8193 81.93%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.8164 81.64%
OATP1B3 inhibitior + 0.9052 90.52%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9922 99.22%
P-glycoprotein inhibitior + 0.9029 90.29%
P-glycoprotein substrate - 0.5731 57.31%
CYP3A4 substrate + 0.7026 70.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8866 88.66%
CYP3A4 inhibition - 0.6905 69.05%
CYP2C9 inhibition - 0.6483 64.83%
CYP2C19 inhibition - 0.7011 70.11%
CYP2D6 inhibition - 0.9105 91.05%
CYP1A2 inhibition - 0.5164 51.64%
CYP2C8 inhibition + 0.7496 74.96%
CYP inhibitory promiscuity - 0.8198 81.98%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5789 57.89%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9041 90.41%
Skin irritation - 0.6606 66.06%
Skin corrosion - 0.9550 95.50%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8116 81.16%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.5729 57.29%
skin sensitisation - 0.7540 75.40%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.4875 48.75%
Acute Oral Toxicity (c) III 0.5326 53.26%
Estrogen receptor binding + 0.8243 82.43%
Androgen receptor binding + 0.7371 73.71%
Thyroid receptor binding + 0.6490 64.90%
Glucocorticoid receptor binding + 0.8414 84.14%
Aromatase binding + 0.6462 64.62%
PPAR gamma + 0.7993 79.93%
Honey bee toxicity - 0.7447 74.47%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.02% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.48% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.09% 86.33%
CHEMBL5028 O14672 ADAM10 91.87% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.02% 99.23%
CHEMBL2581 P07339 Cathepsin D 90.97% 98.95%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.61% 94.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.09% 96.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.89% 93.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.77% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.68% 89.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.77% 93.99%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.31% 94.08%
CHEMBL4040 P28482 MAP kinase ERK2 86.03% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 85.39% 90.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.09% 95.50%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.90% 81.11%
CHEMBL5805 Q9NR97 Toll-like receptor 8 84.68% 96.25%
CHEMBL4302 P08183 P-glycoprotein 1 84.43% 92.98%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.70% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.56% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.97% 94.45%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.34% 97.33%

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 15378565
LOTUS LTS0253254
wikiData Q105273870