Paclitaxel

Representations & DB's id
ChEBI:	CHEBI:45863
ChEMBL:	CHEMBL428647
PubChem:	36314
IUPAC:	[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Standard InChI:	InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
Standard InChI Key:	RCINICONZNJXQF-MZXODVADSA-N
SMILES:	CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)N=C(c1ccccc1)O)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C

Molecular propeties
AlogP:	3.74
Hydrogen bonds acceptors:	14
Hydrogen bonds donors:	4
Rotatable bonds:	10
Number of rings:	7
Molecular Weight:	853.33
Topological polar surface area:	221
Number of aromatic rings:	3
Fsp3:	0.447
Number of carbons:	47

Plant sources

Part of plant	Plant name	Ref.
Plant	Punica granatum

In vitro data

Activity Type	Activity Value	Target Name	UniProt ID
Others	50	P-glycoprotein 1	P08183
GI50	10000 nM	Apoptosis regulator Bcl-2	P10415
GI50	10000 nM	Apoptosis regulator Bcl-X	Q07817
Others	7.1 %	Solute carrier family 22 member 1	O15245
Potency	1.8 nM	Prelamin-A/C	P02545
Potency	223.9 nM	Prelamin-A/C	P02545
Potency	35.5 nM	Prelamin-A/C	P02545
Potency	63.1 nM	Prelamin-A/C	P02545
Potency	15848.9 nM	ATP-dependent DNA helicase Q1	P46063
Potency	89.1 nM	Ras-related protein Rab-9A	P51151
Potency	10000 nM	Survival motor neuron protein	Q16637
Potency	130.9 nM	Serine/threonine-protein kinase mTOR	P42345
Potency	707.9 nM	Thyroid hormone receptor beta-1	P10828
Potency	22387.2 nM	Microtubule-associated protein tau	P10636
Potency	44668.4 nM	Microtubule-associated protein tau	P10636
Potency	15848.9 nM	Hypoxia-inducible factor 1 alpha	Q16665
Potency	47.8 nM	Peripheral myelin protein 22	Q01453
Potency	35.5 nM	Prelamin-A/C	P02545
Potency	15848.9 nM	Hypoxia-inducible factor 1 alpha	Q16665
Potency	369 nM	Serine/threonine-protein kinase mTOR	P42345
Potency	3548.1 nM	Niemann-Pick C1 protein	O15118
Potency	562.3 nM	Niemann-Pick C1 protein	O15118
Potency	3981.1 nM	Ubiquitin carboxyl-terminal hydrolase 2	O75604
Potency	17782.8 nM	Bloom syndrome protein	P54132
Potency	12589.3 nM	Thrombopoietin	P40225
Potency	7943.3 nM	Cellular tumor antigen p53	P04637
Potency	2511.9 nM	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Q99714
Potency	12589.3 nM	Neuropeptide S receptor	Q6W5P4
Potency	17782.8 nM	Bloom syndrome protein	P54132
Potency	1258.9 nM	Cytochrome P450 3A4	P08684
Potency	22.4 nM	Geminin	O75496
Potency	25118.9 nM	Cytochrome P450 2C9	P11712
Potency	12589.3 nM	Thrombopoietin	P40225
Potency	1258.9 nM	Cytochrome P450 3A4	P08684
Potency	53.4 nM	Geminin	O75496
Potency	2310.9 nM	Nuclear factor erythroid 2-related factor 2	Q16236
Potency	16360.1 nM	Nuclear factor erythroid 2-related factor 2	Q16236
Potency	168.9 nM	Geminin	O75496
Potency	18.3 nM	ATPase family AAA domain-containing protein 5	Q96QE3
Potency	37933 nM	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	Q13526
Potency	29.1 nM	ATPase family AAA domain-containing protein 5	Q96QE3
Potency	9.2 nM	Geminin	O75496
Potency	5.2 nM	Geminin	O75496
Potency	58 nM	Geminin	O75496
Potency	21.1 nM	Geminin	O75496
Potency	2592.9 nM	Geminin	O75496
Potency	65.1 nM	Geminin	O75496
Potency	44668.4 nM	Ataxin-2	Q99700
Potency	31622.8 nM	Ataxin-2	Q99700
Potency	5956.9 nM	Geminin	O75496
Potency	7943.3 nM	Ataxin-2	Q99700
Potency	251.2 nM	Ataxin-2	Q99700
Others	30.8 %	Solute carrier organic anion transporter family member 2B1	O94956
Others	62.1 %	Solute carrier organic anion transporter family member 1B3	Q9NPD5
Others	71.6 %	Solute carrier organic anion transporter family member 1B1	Q9Y6L6
IC50	2596 nM	P-glycoprotein 1	P08183
IC50	9.2 nM	Tubulin beta-3 chain	Q13509
IC50	7.7 nM	Tubulin beta-3 chain	Q13509
IC50	2600 nM	P-glycoprotein 1	P08183
IC50	10000 nM	Epidermal growth factor receptor erbB1	P00533
IC50	10000 nM	Fibroblast growth factor receptor 1	P11362
IC50	10000 nM	Tyrosine-protein kinase ABL	P00519
IC50	10000 nM	Tyrosine-protein kinase SRC	P12931
Ki	1800 nM	Solute carrier organic anion transporter family member 1B3	Q9NPD5
Others	94.4 %	Solute carrier organic anion transporter family member 1B3	Q9NPD5
Ki	840 nM	Solute carrier organic anion transporter family member 1B1	Q9Y6L6
Others	87.6 %	Solute carrier organic anion transporter family member 1B1	Q9Y6L6
Others	16.4 %	Solute carrier organic anion transporter family member 1B1	Q9Y6L6
Others	52.9 %	Solute carrier organic anion transporter family member 1B3	Q9NPD5
IC50	280 nM	Solute carrier organic anion transporter family member 1B1	Q9Y6L6
IC50	260 nM	Solute carrier organic anion transporter family member 1B3	Q9NPD5
IC50	4900 nM	Proto-oncogene tyrosine-protein kinase MER	Q12866

Paclitaxel

Representations & DB's id

Molecular propeties

Plant sources

In vitro data