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Dantaxusin D

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 9f37b1d2-3975-4d5f-8d84-78020d479074
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,9,10,13-tetraacetyloxy-7-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(C(=C)C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)OC(=O)C=CC4=CC=CC=C4)O)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)O)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C37H46O11/c1-19-27(44-21(3)38)17-26-33(45-22(4)39)32-20(2)28(48-30(43)16-15-25-13-11-10-12-14-25)18-29(42)37(32,9)35(47-24(6)41)34(46-23(5)40)31(19)36(26,7)8/h10-16,26-29,32-35,42H,2,17-18H2,1,3-9H3/b16-15+/t26-,27-,28-,29-,32-,33+,34+,35-,37+/m0/s1
InChI Key NZBMJCIKXVEDHJ-LUAYAUSYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H46O11
Molecular Weight 666.80 g/mol
Exact Mass 666.30401228 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 4.66
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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((1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,9,10,13-tetraacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo(9.3.1.03,8)pentadec-11-enyl) (E)-3-phenylprop-2-enoate
[(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,9,10,13-Tetraacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
RefChem:919640
407619-08-3
SCHEMBL43321
NZBMJCIKXVEDHJ-LUAYAUSYSA-
InChI=1/C37H46O11/c1-19-27(44-21(3)38)17-26-33(45-22(4)39)32-20(2)28(48-30(43)16-15-25-13-11-10-12-14-25)18-29(42)37(32,9)35(47-24(6)41)34(46-23(5)40)31(19)36(26,7)8/h10-16,26-29,32-35,42H,2,17-18H2,1,3-9H3/b16-15+/t26-,27-,28-,29-,32-,33+,34+,35-,37+/m0/

2D Structure

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2D Structure of Dantaxusin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9953 99.53%
Caco-2 - 0.8276 82.76%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7494 74.94%
OATP2B1 inhibitior - 0.5743 57.43%
OATP1B1 inhibitior + 0.8441 84.41%
OATP1B3 inhibitior + 0.8441 84.41%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9182 91.82%
P-glycoprotein inhibitior + 0.8542 85.42%
P-glycoprotein substrate + 0.5542 55.42%
CYP3A4 substrate + 0.6772 67.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8805 88.05%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.8097 80.97%
CYP2C19 inhibition - 0.7740 77.40%
CYP2D6 inhibition - 0.8688 86.88%
CYP1A2 inhibition - 0.7620 76.20%
CYP2C8 inhibition + 0.8488 84.88%
CYP inhibitory promiscuity - 0.8981 89.81%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8861 88.61%
Carcinogenicity (trinary) Non-required 0.5725 57.25%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9109 91.09%
Skin irritation - 0.5763 57.63%
Skin corrosion - 0.9482 94.82%
Ames mutagenesis - 0.6628 66.28%
Human Ether-a-go-go-Related Gene inhibition - 0.3943 39.43%
Micronuclear - 0.5800 58.00%
Hepatotoxicity - 0.5007 50.07%
skin sensitisation + 0.5244 52.44%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7588 75.88%
Acute Oral Toxicity (c) III 0.6082 60.82%
Estrogen receptor binding + 0.7452 74.52%
Androgen receptor binding + 0.7080 70.80%
Thyroid receptor binding + 0.6224 62.24%
Glucocorticoid receptor binding + 0.7627 76.27%
Aromatase binding + 0.6078 60.78%
PPAR gamma + 0.7682 76.82%
Honey bee toxicity - 0.6302 63.02%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5755 57.55%
Fish aquatic toxicity + 0.9958 99.58%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.56% 86.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 97.36% 94.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.61% 91.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 96.26% 95.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.67% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 94.80% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.09% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 92.78% 83.82%
CHEMBL2581 P07339 Cathepsin D 91.03% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.01% 96.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 90.00% 94.08%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 88.52% 89.44%
CHEMBL5028 O14672 ADAM10 87.38% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.20% 93.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 85.75% 81.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.48% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.08% 96.95%
CHEMBL1951 P21397 Monoamine oxidase A 83.88% 91.49%
CHEMBL340 P08684 Cytochrome P450 3A4 82.40% 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.
There are no matching plants.

Cross-Links

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PubChem 11028760
NPASS NPC67695