Taxezopidine H

Details

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Internal ID 262271e8-b903-45f7-9efb-f6b357a1f848
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10-triacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
SMILES (Canonical) CC1=C2C(C(C3(C(CC(C2(C)C)CC1O)C(=C)C(CC3OC(=O)C)OC(=O)C=CC4=CC=CC=C4)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC1=C2[C@H]([C@@H]([C@]3([C@H](C[C@@H](C2(C)C)C[C@@H]1O)C(=C)[C@H](C[C@@H]3OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C35H44O9/c1-19-26-16-25-17-27(39)20(2)31(34(25,6)7)32(42-22(4)37)33(43-23(5)38)35(26,8)29(41-21(3)36)18-28(19)44-30(40)15-14-24-12-10-9-11-13-24/h9-15,25-29,32-33,39H,1,16-18H2,2-8H3/b15-14+/t25-,26-,27+,28+,29+,32-,33+,35+/m1/s1
InChI Key SOSLCGUOOOQMEN-HNCSRTHDSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C35H44O9
Molecular Weight 608.70 g/mol
Exact Mass 608.29853298 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 5.12
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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CHEMBL430558

2D Structure

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2D Structure of Taxezopidine H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9928 99.28%
Caco-2 - 0.8071 80.71%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7875 78.75%
OATP2B1 inhibitior - 0.7163 71.63%
OATP1B1 inhibitior + 0.8682 86.82%
OATP1B3 inhibitior - 0.2142 21.42%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9758 97.58%
P-glycoprotein inhibitior + 0.8558 85.58%
P-glycoprotein substrate + 0.5346 53.46%
CYP3A4 substrate + 0.6735 67.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8805 88.05%
CYP3A4 inhibition - 0.6042 60.42%
CYP2C9 inhibition - 0.8099 80.99%
CYP2C19 inhibition - 0.6831 68.31%
CYP2D6 inhibition - 0.8801 88.01%
CYP1A2 inhibition - 0.6769 67.69%
CYP2C8 inhibition + 0.8107 81.07%
CYP inhibitory promiscuity - 0.8926 89.26%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9343 93.43%
Carcinogenicity (trinary) Non-required 0.6195 61.95%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9144 91.44%
Skin irritation - 0.5330 53.30%
Skin corrosion - 0.9490 94.90%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6824 68.24%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.5168 51.68%
skin sensitisation - 0.5912 59.12%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7112 71.12%
Acute Oral Toxicity (c) III 0.5384 53.84%
Estrogen receptor binding + 0.7509 75.09%
Androgen receptor binding + 0.6869 68.69%
Thyroid receptor binding + 0.6266 62.66%
Glucocorticoid receptor binding + 0.7910 79.10%
Aromatase binding + 0.6395 63.95%
PPAR gamma + 0.7790 77.90%
Honey bee toxicity - 0.6646 66.46%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6255 62.55%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 97.03% 95.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 96.87% 94.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.69% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.56% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 96.41% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.27% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.28% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.41% 96.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 89.62% 94.08%
CHEMBL5028 O14672 ADAM10 88.97% 97.50%
CHEMBL2581 P07339 Cathepsin D 88.36% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.25% 96.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.18% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.47% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.81% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.38% 97.09%
CHEMBL5805 Q9NR97 Toll-like receptor 8 80.78% 96.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.16% 94.45%

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 10698948
NPASS NPC45821
LOTUS LTS0110337
wikiData Q105257143