[(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',10',13'-triacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxyspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate

Details

• Internal ID: 108eacfc-ffca-415a-8ce3-716ef73de611
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
• IUPAC Name: [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',10',13'-triacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxyspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate
• SMILES (Canonical): CC1=C2C(C(C3(CCC(C4(C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)CO4)OC(=O)CC(C5=CC=CC=C5)NC)C)OC(=O)C6=CN=CC=C6)OC(=O)C
• SMILES (Isomeric): CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)C[C@H](C5=CC=CC=C5)NC)C)OC(=O)C6=CN=CC=C6)OC(=O)C
• InChI: InChI=1S/C42H52N2O11/c1-23-31(51-24(2)45)19-29-35(52-25(3)46)37-41(7,17-16-32(42(37)22-50-42)54-33(48)20-30(43-8)27-13-10-9-11-14-27)38(55-39(49)28-15-12-18-44-21-28)36(53-26(4)47)34(23)40(29,5)6/h9-15,18,21,29-32,35-38,43H,16-17,19-20,22H2,1-8H3/t29-,30+,31-,32-,35+,36+,37-,38-,41+,42+/m0/s1
• InChI Key: MYTZQCJTTCFLHG-AIFYPXJKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₅₂N₂O₁₁
• Molecular Weight: 760.90 g/mol
• Exact Mass: 760.35711048 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 5.23
• H-Bond Acceptor: 13
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9776	97.76%
Caco-2	-	0.8351	83.51%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6913	69.13%
OATP2B1 inhibitior	+	0.5646	56.46%
OATP1B1 inhibitior	+	0.8130	81.30%
OATP1B3 inhibitior	+	0.9370	93.70%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	1.0000	100.00%
P-glycoprotein inhibitior	+	0.8574	85.74%
P-glycoprotein substrate	+	0.7032	70.32%
CYP3A4 substrate	+	0.7241	72.41%
CYP2C9 substrate	-	0.8065	80.65%
CYP2D6 substrate	-	0.8285	82.85%
CYP3A4 inhibition	+	0.6105	61.05%
CYP2C9 inhibition	-	0.8136	81.36%
CYP2C19 inhibition	-	0.7883	78.83%
CYP2D6 inhibition	-	0.8547	85.47%
CYP1A2 inhibition	-	0.6215	62.15%
CYP2C8 inhibition	+	0.8647	86.47%
CYP inhibitory promiscuity	-	0.6407	64.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5036	50.36%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9201	92.01%
Skin irritation	-	0.7537	75.37%
Skin corrosion	-	0.9288	92.88%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7750	77.50%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	-	0.5048	50.48%
skin sensitisation	-	0.8283	82.83%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.7545	75.45%
Acute Oral Toxicity (c)	III	0.5994	59.94%
Estrogen receptor binding	+	0.8221	82.21%
Androgen receptor binding	+	0.7202	72.02%
Thyroid receptor binding	+	0.6665	66.65%
Glucocorticoid receptor binding	+	0.7957	79.57%
Aromatase binding	+	0.6428	64.28%
PPAR gamma	+	0.7930	79.30%
Honey bee toxicity	-	0.6302	63.02%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9604	96.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	98.41%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.59%	96.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	95.86%	81.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.35%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.28%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.92%	95.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.25%	94.62%
CHEMBL5028	O14672	ADAM10	93.04%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.81%	95.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	92.48%	94.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.37%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.67%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	90.99%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.50%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.16%	89.34%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	88.19%	89.44%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.00%	96.00%
CHEMBL2535	P11166	Glucose transporter	85.68%	98.75%
CHEMBL202	P00374	Dihydrofolate reductase	85.55%	89.92%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.43%	92.62%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.42%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.49%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.83%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.76%	99.17%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.21%	96.67%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.49%	97.33%

Plants that contains it

• Prumnopitys andina

Cross-Links

• PubChem: 162912613
• LOTUS: LTS0017983
• wikiData: Q105175187