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[(1S,3S,10R,13S,16S)-16-acetyloxy-10-(acetyloxymethyl)-5,8,9,11-tetrahydroxy-3-(2-hydroxypropan-2-yl)-6-methyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-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 62555ee7-cf17-4019-8e88-e149473fa6ac
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [(1S,3S,10R,13S,16S)-16-acetyloxy-10-(acetyloxymethyl)-5,8,9,11-tetrahydroxy-3-(2-hydroxypropan-2-yl)-6-methyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate
SMILES (Canonical) CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1O)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)COC(=O)C)O)O
SMILES (Isomeric) CC1=C2C(C([C@]3([C@@H](C([C@@]2(CC1O)C(C)(C)O)OC(=O)C4=CC=CC=C4)[C@@]5(CO[C@H]5CC3O)OC(=O)C)COC(=O)C)O)O
InChI InChI=1S/C31H40O12/c1-15-19(34)12-30(28(4,5)39)22(15)23(36)25(37)29(13-40-16(2)32)20(35)11-21-31(14-41-21,43-17(3)33)24(29)26(30)42-27(38)18-9-7-6-8-10-18/h6-10,19-21,23-26,34-37,39H,11-14H2,1-5H3/t19?,20?,21-,23?,24+,25?,26?,29+,30-,31-/m0/s1
InChI Key IZPGQOGNFFVNFT-UWMCGMQSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H40O12
Molecular Weight 604.60 g/mol
Exact Mass 604.25197671 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP -1.00
Atomic LogP (AlogP) 0.42
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,3S,10R,13S,16S)-16-acetyloxy-10-(acetyloxymethyl)-5,8,9,11-tetrahydroxy-3-(2-hydroxypropan-2-yl)-6-methyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-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 + 0.9207 92.07%
Caco-2 - 0.8045 80.45%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7667 76.67%
OATP2B1 inhibitior - 0.7180 71.80%
OATP1B1 inhibitior + 0.8414 84.14%
OATP1B3 inhibitior + 0.9209 92.09%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8168 81.68%
P-glycoprotein inhibitior + 0.7101 71.01%
P-glycoprotein substrate + 0.7264 72.64%
CYP3A4 substrate + 0.6908 69.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8681 86.81%
CYP3A4 inhibition - 0.9019 90.19%
CYP2C9 inhibition - 0.7087 70.87%
CYP2C19 inhibition - 0.7415 74.15%
CYP2D6 inhibition - 0.9040 90.40%
CYP1A2 inhibition - 0.7530 75.30%
CYP2C8 inhibition + 0.8301 83.01%
CYP inhibitory promiscuity - 0.9011 90.11%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5884 58.84%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9031 90.31%
Skin irritation - 0.6803 68.03%
Skin corrosion - 0.9378 93.78%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7867 78.67%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.5517 55.17%
skin sensitisation - 0.8202 82.02%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.5378 53.78%
Acute Oral Toxicity (c) III 0.4686 46.86%
Estrogen receptor binding + 0.7718 77.18%
Androgen receptor binding + 0.7140 71.40%
Thyroid receptor binding + 0.5271 52.71%
Glucocorticoid receptor binding + 0.6147 61.47%
Aromatase binding + 0.6389 63.89%
PPAR gamma + 0.6220 62.20%
Honey bee toxicity - 0.7052 70.52%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9952 99.52%

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 97.16% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.81% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.02% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 94.81% 90.17%
CHEMBL1951 P21397 Monoamine oxidase A 91.51% 91.49%
CHEMBL5028 O14672 ADAM10 91.43% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.97% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.97% 94.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.46% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.12% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.53% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 85.26% 94.73%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.75% 81.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.56% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.34% 99.17%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 83.63% 89.44%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.18% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 82.21% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.79% 97.25%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.11% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.09% 89.00%

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 138114030
LOTUS LTS0010663
wikiData Q105123361