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[(1R,2S,3R,5S,8R,9R,10S,11S,13R,16S)-2,16-diacetyloxy-5,8,11-trihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-9-yl] benzoate

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 2ed11119-a3dc-4e23-bd95-a5f04ddc5d10
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [(1R,2S,3R,5S,8R,9R,10S,11S,13R,16S)-2,16-diacetyloxy-5,8,11-trihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-9-yl] benzoate
SMILES (Canonical) CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)O)C)OC(=O)C5=CC=CC=C5)O
SMILES (Isomeric) CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)O)C)OC(=O)C5=CC=CC=C5)O
InChI InChI=1S/C31H40O11/c1-15-19(34)13-30(28(4,5)38)22(15)23(36)25(41-27(37)18-10-8-7-9-11-18)29(6)20(35)12-21-31(14-39-21,42-17(3)33)24(29)26(30)40-16(2)32/h7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,25-,26-,29+,30+,31-/m0/s1
InChI Key IEMBQVLDTQOXFV-DIMXTYHFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H40O11
Molecular Weight 588.60 g/mol
Exact Mass 588.25706209 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 0.20
Atomic LogP (AlogP) 1.44
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,3R,5S,8R,9R,10S,11S,13R,16S)-2,16-diacetyloxy-5,8,11-trihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-9-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9850 98.50%
Caco-2 - 0.7658 76.58%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7621 76.21%
OATP2B1 inhibitior - 0.8561 85.61%
OATP1B1 inhibitior + 0.8514 85.14%
OATP1B3 inhibitior + 0.9332 93.32%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8872 88.72%
P-glycoprotein inhibitior + 0.7470 74.70%
P-glycoprotein substrate + 0.6872 68.72%
CYP3A4 substrate + 0.6950 69.50%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8669 86.69%
CYP3A4 inhibition - 0.7671 76.71%
CYP2C9 inhibition - 0.6554 65.54%
CYP2C19 inhibition - 0.7443 74.43%
CYP2D6 inhibition - 0.8917 89.17%
CYP1A2 inhibition - 0.6538 65.38%
CYP2C8 inhibition + 0.8398 83.98%
CYP inhibitory promiscuity - 0.8425 84.25%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4811 48.11%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.8923 89.23%
Skin irritation - 0.6418 64.18%
Skin corrosion - 0.9326 93.26%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7431 74.31%
Micronuclear - 0.5400 54.00%
Hepatotoxicity + 0.6051 60.51%
skin sensitisation - 0.7948 79.48%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.6582 65.82%
Acute Oral Toxicity (c) III 0.4688 46.88%
Estrogen receptor binding + 0.7480 74.80%
Androgen receptor binding + 0.7105 71.05%
Thyroid receptor binding + 0.5383 53.83%
Glucocorticoid receptor binding + 0.6544 65.44%
Aromatase binding + 0.6536 65.36%
PPAR gamma + 0.6858 68.58%
Honey bee toxicity - 0.7037 70.37%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9938 99.38%

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
CHEMBL2581 P07339 Cathepsin D 97.11% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.73% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.23% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 93.09% 90.17%
CHEMBL1951 P21397 Monoamine oxidase A 93.00% 91.49%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 92.41% 81.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.73% 94.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.45% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.64% 91.11%
CHEMBL5028 O14672 ADAM10 88.61% 97.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.02% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.98% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.78% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.58% 99.23%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 87.44% 87.67%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.83% 94.08%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 84.78% 83.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.33% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.28% 89.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.29% 89.44%
CHEMBL340 P08684 Cytochrome P450 3A4 81.24% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 80.06% 94.73%

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 mairei

Cross-Links

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PubChem 102120570
LOTUS LTS0016894
wikiData Q105111846