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Taxuspine S

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 c04a83ce-3306-47e3-a537-5e98d1cfcfaf
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2-hydroxy-5-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate
SMILES (Canonical) CC(=O)OC1CC(C(=C)C2C1(C(C(C3(C4(COC3(C(=O)CC4C2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)CO)OC(=O)C=CC5=CC=CC=C5
SMILES (Isomeric) CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@@]3([C@]4(CO[C@@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)CO)OC(=O)/C=C/C5=CC=CC=C5
InChI InChI=1S/C37H44O14/c1-19-26(51-29(44)14-13-24-11-9-8-10-12-24)16-28(47-20(2)39)36(17-38)30(19)31(48-21(3)40)25-15-27(43)35(7)37(45,34(25,6)18-46-35)33(50-23(5)42)32(36)49-22(4)41/h8-14,25-26,28,30-33,38,45H,1,15-18H2,2-7H3/b14-13+/t25-,26-,28-,30-,31+,32-,33-,34-,35+,36+,37-/m0/s1
InChI Key MQEGHHBOQKLTGK-OCWOEGCQSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C37H44O14
Molecular Weight 712.70 g/mol
Exact Mass 712.27310607 g/mol
Topological Polar Surface Area (TPSA) 198.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 2.02
H-Bond Acceptor 14
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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((1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2-hydroxy-5-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo(10.5.0.02,15.05,10)heptadecan-8-yl) (E)-3-phenylprop-2-enoate
[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2-hydroxy-5-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate
RefChem:187604
182219-55-2
CHEMBL339955

2D Structure

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2D Structure of Taxuspine S

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9656 96.56%
Caco-2 - 0.8489 84.89%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6963 69.63%
OATP2B1 inhibitior - 0.8634 86.34%
OATP1B1 inhibitior + 0.8354 83.54%
OATP1B3 inhibitior + 0.9080 90.80%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9804 98.04%
P-glycoprotein inhibitior + 0.8282 82.82%
P-glycoprotein substrate + 0.5412 54.12%
CYP3A4 substrate + 0.6776 67.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8926 89.26%
CYP3A4 inhibition + 0.5711 57.11%
CYP2C9 inhibition - 0.7211 72.11%
CYP2C19 inhibition - 0.7263 72.63%
CYP2D6 inhibition - 0.9457 94.57%
CYP1A2 inhibition - 0.7376 73.76%
CYP2C8 inhibition + 0.7974 79.74%
CYP inhibitory promiscuity - 0.7046 70.46%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5911 59.11%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9028 90.28%
Skin irritation - 0.6326 63.26%
Skin corrosion - 0.9476 94.76%
Ames mutagenesis - 0.5428 54.28%
Human Ether-a-go-go-Related Gene inhibition + 0.7079 70.79%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5120 51.20%
skin sensitisation - 0.8641 86.41%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.4114 41.14%
Estrogen receptor binding + 0.7869 78.69%
Androgen receptor binding + 0.7792 77.92%
Thyroid receptor binding + 0.6370 63.70%
Glucocorticoid receptor binding + 0.7418 74.18%
Aromatase binding + 0.6626 66.26%
PPAR gamma + 0.7800 78.00%
Honey bee toxicity - 0.7337 73.37%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5000 50.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.22% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.87% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.26% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.52% 85.14%
CHEMBL2581 P07339 Cathepsin D 93.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.48% 96.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.46% 95.50%
CHEMBL221 P23219 Cyclooxygenase-1 90.75% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 90.63% 97.79%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.34% 96.00%
CHEMBL5028 O14672 ADAM10 87.72% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.45% 99.23%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.08% 89.34%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.44% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.91% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.18% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.92% 91.07%
CHEMBL4208 P20618 Proteasome component C5 80.30% 90.00%

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.
Equisetum hyemale
Taxus cuspidata

Cross-Links

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PubChem 44351838
NPASS NPC301946
LOTUS LTS0233588
wikiData Q105169935