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Taxchinin C

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 ed38ad2f-bcf4-4484-8659-c2603bcae2df
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-5,11,16-triacetyloxy-2,9-dibenzoyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate
SMILES (Canonical) CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7
SMILES (Isomeric) CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7
InChI InChI=1S/C47H50O14/c1-26-33(56-27(2)48)24-46(44(5,6)54)36(26)37(58-41(51)30-17-11-8-12-18-30)39(59-42(52)31-19-13-9-14-20-31)45(7)34(57-28(3)49)23-35-47(25-55-35,61-29(4)50)38(45)40(46)60-43(53)32-21-15-10-16-22-32/h8-22,33-35,37-40,54H,23-25H2,1-7H3/t33-,34-,35+,37+,38-,39-,40-,45+,46-,47-/m0/s1
InChI Key SKICGKCRGMFJSZ-JUKOMDMISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C47H50O14
Molecular Weight 838.90 g/mol
Exact Mass 838.32005626 g/mol
Topological Polar Surface Area (TPSA) 187.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.74
H-Bond Acceptor 14
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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CHEMBL508109
(1S)-4,7beta,13alpha-Triacetoxy-2alpha,9alpha,10beta-tris(benzoyloxy)-5beta,20-epoxy-11,15-seco-1,11-cyclotaxa-11-ene-15-ol

2D Structure

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2D Structure of Taxchinin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9898 98.98%
Caco-2 - 0.8067 80.67%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7978 79.78%
OATP2B1 inhibitior - 0.7198 71.98%
OATP1B1 inhibitior + 0.8307 83.07%
OATP1B3 inhibitior + 0.8901 89.01%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9952 99.52%
P-glycoprotein inhibitior + 0.9006 90.06%
P-glycoprotein substrate + 0.6498 64.98%
CYP3A4 substrate + 0.7048 70.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8759 87.59%
CYP3A4 inhibition - 0.7275 72.75%
CYP2C9 inhibition - 0.6212 62.12%
CYP2C19 inhibition - 0.7374 73.74%
CYP2D6 inhibition - 0.9193 91.93%
CYP1A2 inhibition - 0.6486 64.86%
CYP2C8 inhibition + 0.9069 90.69%
CYP inhibitory promiscuity - 0.8420 84.20%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5061 50.61%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.8981 89.81%
Skin irritation - 0.7048 70.48%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7677 76.77%
Micronuclear - 0.5200 52.00%
Hepatotoxicity + 0.6191 61.91%
skin sensitisation - 0.7607 76.07%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.5538 55.38%
Acute Oral Toxicity (c) III 0.4900 49.00%
Estrogen receptor binding + 0.7936 79.36%
Androgen receptor binding + 0.7495 74.95%
Thyroid receptor binding + 0.6430 64.30%
Glucocorticoid receptor binding + 0.7710 77.10%
Aromatase binding + 0.5977 59.77%
PPAR gamma + 0.7386 73.86%
Honey bee toxicity - 0.6650 66.50%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6600 66.00%
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
CHEMBL1951 P21397 Monoamine oxidase A 97.89% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.36% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.22% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.06% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.78% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.56% 90.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 92.14% 94.62%
CHEMBL5028 O14672 ADAM10 88.25% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.07% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.95% 95.50%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 87.31% 89.44%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.13% 97.14%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 86.81% 87.67%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.81% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.72% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.51% 99.23%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 86.37% 81.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.88% 83.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.04% 94.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.48% 97.09%
CHEMBL3524 P56524 Histone deacetylase 4 83.05% 92.97%
CHEMBL340 P08684 Cytochrome P450 3A4 80.59% 91.19%

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 brevifolia
Taxus cuspidata
Taxus wallichiana var. chinensis

Cross-Links

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PubChem 10418069
NPASS NPC31829
LOTUS LTS0131756
wikiData Q105254839