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[(1'R,2S,2'R,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',7',9',10'-tetraacetyloxy-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-13'-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 39c8c8b9-548f-43d2-bae2-c26d78bed15b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [(1'R,2S,2'R,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',7',9',10'-tetraacetyloxy-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-13'-yl] acetate
SMILES (Canonical) CC1=C2C(C(C3(C(CC(C4(C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C30H42O12/c1-13-20(38-14(2)31)10-19-24(40-16(4)33)26-29(9,22(39-15(3)32)11-21(36)30(26)12-37-30)27(42-18(6)35)25(41-17(5)34)23(13)28(19,7)8/h19-22,24-27,36H,10-12H2,1-9H3/t19-,20-,21-,22-,24+,25+,26-,27-,29+,30-/m0/s1
InChI Key QKUNRZIIZOSMMX-RXOUBEMOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O12
Molecular Weight 594.60 g/mol
Exact Mass 594.26762677 g/mol
Topological Polar Surface Area (TPSA) 164.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 2.18
H-Bond Acceptor 12
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 [(1'R,2S,2'R,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',7',9',10'-tetraacetyloxy-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-13'-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 + 0.9874 98.74%
Caco-2 - 0.7171 71.71%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8441 84.41%
OATP2B1 inhibitior - 0.8610 86.10%
OATP1B1 inhibitior + 0.8688 86.88%
OATP1B3 inhibitior + 0.9110 91.10%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8114 81.14%
BSEP inhibitior + 0.8931 89.31%
P-glycoprotein inhibitior + 0.8000 80.00%
P-glycoprotein substrate - 0.5633 56.33%
CYP3A4 substrate + 0.6584 65.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8434 84.34%
CYP3A4 inhibition - 0.8252 82.52%
CYP2C9 inhibition - 0.7486 74.86%
CYP2C19 inhibition - 0.7993 79.93%
CYP2D6 inhibition - 0.9287 92.87%
CYP1A2 inhibition - 0.7635 76.35%
CYP2C8 inhibition + 0.6031 60.31%
CYP inhibitory promiscuity - 0.9387 93.87%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6163 61.63%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.8953 89.53%
Skin irritation - 0.6118 61.18%
Skin corrosion - 0.9439 94.39%
Ames mutagenesis - 0.6264 62.64%
Human Ether-a-go-go-Related Gene inhibition - 0.6139 61.39%
Micronuclear - 0.5200 52.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.7545 75.45%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.5959 59.59%
Acute Oral Toxicity (c) III 0.4533 45.33%
Estrogen receptor binding + 0.7574 75.74%
Androgen receptor binding + 0.6554 65.54%
Thyroid receptor binding + 0.5297 52.97%
Glucocorticoid receptor binding + 0.7473 74.73%
Aromatase binding + 0.6662 66.62%
PPAR gamma + 0.7567 75.67%
Honey bee toxicity - 0.6222 62.22%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9886 98.86%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.60% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.13% 91.11%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 93.25% 81.11%
CHEMBL340 P08684 Cytochrome P450 3A4 88.01% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.80% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.79% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.80% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.68% 89.00%
CHEMBL2581 P07339 Cathepsin D 84.24% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 82.27% 83.82%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.12% 94.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.09% 94.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.82% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 81.59% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.49% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.42% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.40% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.39% 95.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 5316341
NPASS NPC229183