(2',9',13'-Triacetyloxy-10'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl) 3-(dimethylamino)-3-phenylpropanoate

Details

• Internal ID: d9e8e2e2-27b5-4570-98d5-9324badffd25
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
• IUPAC Name: (2',9',13'-triacetyloxy-10'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl) 3-(dimethylamino)-3-phenylpropanoate
• 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)N(C)C)C)OC(=O)C)O
• SMILES (Isomeric): 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)N(C)C)C)OC(=O)C)O
• InChI: InChI=1S/C37H51NO10/c1-20-27(45-21(2)39)17-25-32(46-22(3)40)33-36(7,34(47-23(4)41)31(43)30(20)35(25,5)6)16-15-28(37(33)19-44-37)48-29(42)18-26(38(8)9)24-13-11-10-12-14-24/h10-14,25-28,31-34,43H,15-19H2,1-9H3
• InChI Key: LXAYMJMHDMSCLZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₁NO₁₀
• Molecular Weight: 669.80 g/mol
• Exact Mass: 669.35129682 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 4.31
• H-Bond Acceptor: 11
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9428	94.28%
Caco-2	-	0.8093	80.93%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7225	72.25%
OATP2B1 inhibitior	-	0.7130	71.30%
OATP1B1 inhibitior	+	0.8115	81.15%
OATP1B3 inhibitior	+	0.8815	88.15%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9888	98.88%
P-glycoprotein inhibitior	+	0.8650	86.50%
P-glycoprotein substrate	+	0.5799	57.99%
CYP3A4 substrate	+	0.7252	72.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7111	71.11%
CYP3A4 inhibition	+	0.7098	70.98%
CYP2C9 inhibition	-	0.8170	81.70%
CYP2C19 inhibition	-	0.8397	83.97%
CYP2D6 inhibition	-	0.8765	87.65%
CYP1A2 inhibition	-	0.7478	74.78%
CYP2C8 inhibition	+	0.6535	65.35%
CYP inhibitory promiscuity	-	0.8933	89.33%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Danger	0.4414	44.14%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9225	92.25%
Skin irritation	-	0.7354	73.54%
Skin corrosion	-	0.9330	93.30%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4425	44.25%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.5225	52.25%
skin sensitisation	-	0.8321	83.21%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.8187	81.87%
Acute Oral Toxicity (c)	III	0.5998	59.98%
Estrogen receptor binding	+	0.8085	80.85%
Androgen receptor binding	+	0.7008	70.08%
Thyroid receptor binding	+	0.5846	58.46%
Glucocorticoid receptor binding	+	0.8005	80.05%
Aromatase binding	+	0.6893	68.93%
PPAR gamma	+	0.8054	80.54%
Honey bee toxicity	-	0.6358	63.58%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9828	98.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.21%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	96.99%	90.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	96.77%	94.62%
CHEMBL2581	P07339	Cathepsin D	95.08%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.40%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.27%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	93.08%	94.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.40%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	89.90%	91.19%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	89.62%	89.44%
CHEMBL5028	O14672	ADAM10	89.03%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.68%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.50%	93.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.76%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.68%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.43%	95.89%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.80%	94.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.00%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.03%	96.47%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.57%	99.23%

Plants that contains it

• Prumnopitys andina

Cross-Links

• PubChem: 14446201
• LOTUS: LTS0161039
• wikiData: Q105158733