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[(1S,2S,4S,7R,8R,9S,10S,12R,13S,16R)-4,7,8,13-tetraacetyloxy-2,12-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-10-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 939cd366-18d9-4851-adea-af459b6395f5
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [(1S,2S,4S,7R,8R,9S,10S,12R,13S,16R)-4,7,8,13-tetraacetyloxy-2,12-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-10-yl] acetate
SMILES (Canonical) CC1=C2C(C(C3(C(CC(C4(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC4)OC(=O)C)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@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC4)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C30H42O13/c1-13-19(39-14(2)31)11-30(37)26-24-28(9,25(42-17(5)34)23(41-16(4)33)22(13)27(30,7)8)21(40-15(3)32)10-20(36)29(24,12-38-26)43-18(6)35/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20+,21-,23+,24-,25-,26-,28+,29-,30+/m0/s1
InChI Key GTJOVEHIHMYRMR-YBASNLMASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O13
Molecular Weight 610.60 g/mol
Exact Mass 610.26254139 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 1.29
H-Bond Acceptor 13
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,4S,7R,8R,9S,10S,12R,13S,16R)-4,7,8,13-tetraacetyloxy-2,12-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-10-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 + 0.9905 99.05%
Caco-2 - 0.7582 75.82%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8657 86.57%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.8823 88.23%
OATP1B3 inhibitior + 0.9454 94.54%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8364 83.64%
BSEP inhibitior + 0.8010 80.10%
P-glycoprotein inhibitior + 0.7770 77.70%
P-glycoprotein substrate + 0.6309 63.09%
CYP3A4 substrate + 0.6887 68.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8655 86.55%
CYP3A4 inhibition - 0.8410 84.10%
CYP2C9 inhibition - 0.7891 78.91%
CYP2C19 inhibition - 0.8965 89.65%
CYP2D6 inhibition - 0.9347 93.47%
CYP1A2 inhibition - 0.8158 81.58%
CYP2C8 inhibition + 0.7061 70.61%
CYP inhibitory promiscuity - 0.8735 87.35%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4862 48.62%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.8782 87.82%
Skin irritation - 0.5360 53.60%
Skin corrosion - 0.9399 93.99%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6069 60.69%
Micronuclear - 0.5900 59.00%
Hepatotoxicity - 0.5192 51.92%
skin sensitisation - 0.8329 83.29%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.6113 61.13%
Acute Oral Toxicity (c) I 0.4493 44.93%
Estrogen receptor binding + 0.7576 75.76%
Androgen receptor binding + 0.7147 71.47%
Thyroid receptor binding + 0.5357 53.57%
Glucocorticoid receptor binding + 0.7246 72.46%
Aromatase binding + 0.7098 70.98%
PPAR gamma + 0.6969 69.69%
Honey bee toxicity - 0.6152 61.52%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9918 99.18%

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 98.08% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.46% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.56% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.36% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.54% 97.25%
CHEMBL2581 P07339 Cathepsin D 88.12% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 86.89% 90.17%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 86.08% 81.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.83% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.50% 94.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.40% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.89% 97.09%
CHEMBL1914 P06276 Butyrylcholinesterase 84.67% 95.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.38% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.27% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.19% 91.19%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 83.04% 87.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.09% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.78% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.57% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.96% 96.77%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.24% 98.75%

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 10258173
NPASS NPC188968
LOTUS LTS0146598
wikiData Q105018885