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[(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-1,9-dihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-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 7e64fcee-62d9-40e3-90c6-279cf14e010c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-1,9-dihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILES (Canonical) CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1=O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)CO)OC(=O)C
SMILES (Isomeric) CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)CO)OC(=O)C
InChI InChI=1S/C31H36O12/c1-15-19(35)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-32,20(36)11-21-30(24,14-40-21)43-17(3)34)25(37)23(41-16(2)33)22(15)28(31,4)5/h6-10,20-21,23-24,26,32,36,39H,11-14H2,1-5H3/t20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
InChI Key ZHZHEIMQSMKZHA-KSGSGGQMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H36O12
Molecular Weight 600.60 g/mol
Exact Mass 600.22067658 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 0.83
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-1,9-dihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-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 + 0.9378 93.78%
Caco-2 - 0.7692 76.92%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7748 77.48%
OATP2B1 inhibitior - 0.8553 85.53%
OATP1B1 inhibitior + 0.7952 79.52%
OATP1B3 inhibitior + 0.8637 86.37%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9099 90.99%
P-glycoprotein inhibitior + 0.8176 81.76%
P-glycoprotein substrate + 0.7651 76.51%
CYP3A4 substrate + 0.7219 72.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8956 89.56%
CYP3A4 inhibition - 0.8296 82.96%
CYP2C9 inhibition - 0.7683 76.83%
CYP2C19 inhibition - 0.7806 78.06%
CYP2D6 inhibition - 0.8969 89.69%
CYP1A2 inhibition - 0.7638 76.38%
CYP2C8 inhibition + 0.8196 81.96%
CYP inhibitory promiscuity - 0.8732 87.32%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5823 58.23%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9011 90.11%
Skin irritation - 0.6998 69.98%
Skin corrosion - 0.9459 94.59%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6600 66.00%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.5333 53.33%
skin sensitisation - 0.8190 81.90%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity + 0.8307 83.07%
Acute Oral Toxicity (c) III 0.6307 63.07%
Estrogen receptor binding + 0.7883 78.83%
Androgen receptor binding + 0.7648 76.48%
Thyroid receptor binding + 0.5773 57.73%
Glucocorticoid receptor binding + 0.7705 77.05%
Aromatase binding + 0.6326 63.26%
PPAR gamma + 0.7062 70.62%
Honey bee toxicity - 0.7228 72.28%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9880 98.80%

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
CHEMBL221 P23219 Cyclooxygenase-1 97.76% 90.17%
CHEMBL2581 P07339 Cathepsin D 97.10% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.00% 86.33%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 96.73% 87.67%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 95.78% 81.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.06% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.58% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.91% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 92.07% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.21% 95.56%
CHEMBL5028 O14672 ADAM10 89.08% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.40% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.24% 94.62%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 88.09% 89.44%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.89% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.40% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.72% 91.07%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.56% 83.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.04% 94.08%
CHEMBL4040 P28482 MAP kinase ERK2 81.29% 83.82%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.40% 93.04%

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 sumatrana
Taxus wallichiana

Cross-Links

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PubChem 5318305
LOTUS LTS0234593
wikiData Q104399545