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CID 11969566

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 2d0a483e-3cae-4113-bedc-4d98867a3841
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [(4R,7S,9R,10S,12S)-4,12-diacetyloxy-1,9,15-trihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-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)(CC1O)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@@](C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)CO)OC(=O)C
InChI InChI=1S/C31H38O12/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/h6-10,19-21,23-24,26,32,35-36,39H,11-14H2,1-5H3/t19?,20-,21+,23+,24?,26?,29+,30-,31?/m1/s1
InChI Key SYDMVWLQJZBPIU-LSOODRMYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H38O12
Molecular Weight 602.60 g/mol
Exact Mass 602.23632664 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 0.63
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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78432-78-7
NSC-330754
DTXSID60999764
NSC330754
AKOS032948128
4,10-Bis(acetyloxy)-1,7,13,19-tetrahydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
[(4R,7S,9R,10S,12S)-4,12-Diacetyloxy-1,9,15-trihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

2D Structure

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2D Structure of CID 11969566

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 - 0.7823 78.23%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.7748 77.48%
OATP2B1 inhibitior - 0.8581 85.81%
OATP1B1 inhibitior + 0.7782 77.82%
OATP1B3 inhibitior + 0.8637 86.37%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8423 84.23%
P-glycoprotein inhibitior + 0.7657 76.57%
P-glycoprotein substrate + 0.8136 81.36%
CYP3A4 substrate + 0.7286 72.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8737 87.37%
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 + 0.8548 85.48%
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 - 0.9049 90.49%
Skin irritation - 0.6998 69.98%
Skin corrosion - 0.9459 94.59%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6707 67.07%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.6096 60.96%
skin sensitisation - 0.8190 81.90%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity + 0.7329 73.29%
Acute Oral Toxicity (c) III 0.6307 63.07%
Estrogen receptor binding + 0.8032 80.32%
Androgen receptor binding + 0.7702 77.02%
Thyroid receptor binding + 0.5590 55.90%
Glucocorticoid receptor binding + 0.7340 73.40%
Aromatase binding + 0.6531 65.31%
PPAR gamma + 0.6830 68.30%
Honey bee toxicity - 0.7047 70.47%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5900 59.00%
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 97.53% 90.17%
CHEMBL2581 P07339 Cathepsin D 97.45% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.40% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.28% 96.09%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 94.02% 87.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.81% 91.11%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 92.80% 81.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.59% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.75% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.28% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.17% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 88.23% 97.79%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.30% 94.62%
CHEMBL5028 O14672 ADAM10 86.95% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.68% 91.07%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 86.19% 89.44%
CHEMBL3492 P49721 Proteasome Macropain subunit 85.81% 90.24%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.26% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.21% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 83.73% 91.19%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.82% 83.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.95% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.55% 97.14%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.41% 92.67%

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 baccata
Taxus wallichiana

Cross-Links

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PubChem 11969566
NPASS NPC257170