[(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-4,9,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

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	7bbf2807-3ef5-45b5-9fff-d986b94416ce
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name	[(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-4,9,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILES (Canonical)	CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
SMILES (Isomeric)	CC1=C2[C@H]([C@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
InChI	InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-37(44)32(50-33(43)24-13-11-10-12-14-24)30-35(9,26(47-20(3)39)15-27-36(30,17-45-27)51-23(6)42)31(49-22(5)41)29(48-21(4)40)28(18)34(37,7)8/h10-14,25-27,29-32,44H,15-17H2,1-9H3/t25-,26-,27+,29+,30-,31+,32-,35+,36-,37+/m0/s1
InChI Key	UJFKTEIDORFVQS-QFJIGNLWSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₇H₄₆O₁₄
Molecular Weight	714.80 g/mol
Exact Mass	714.28875614 g/mol
Topological Polar Surface Area (TPSA)	187.00 Å²
XlogP	2.60
Atomic LogP (AlogP)	3.16
H-Bond Acceptor	14
H-Bond Donor	1
Rotatable Bonds	7

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	-	0.7878	78.78%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7917	79.17%
OATP2B1 inhibitior	-	0.7185	71.85%
OATP1B1 inhibitior	+	0.8113	81.13%
OATP1B3 inhibitior	+	0.9214	92.14%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9605	96.05%
P-glycoprotein inhibitior	+	0.8836	88.36%
P-glycoprotein substrate	+	0.7414	74.14%
CYP3A4 substrate	+	0.7015	70.15%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8751	87.51%
CYP3A4 inhibition	-	0.7161	71.61%
CYP2C9 inhibition	-	0.7465	74.65%
CYP2C19 inhibition	-	0.7692	76.92%
CYP2D6 inhibition	-	0.8818	88.18%
CYP1A2 inhibition	-	0.6600	66.00%
CYP2C8 inhibition	+	0.9146	91.46%
CYP inhibitory promiscuity	-	0.9000	90.00%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.4542	45.42%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.8927	89.27%
Skin irritation	-	0.6497	64.97%
Skin corrosion	-	0.9432	94.32%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6444	64.44%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.6977	69.77%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5597	55.97%
Acute Oral Toxicity (c)	III	0.6010	60.10%
Estrogen receptor binding	+	0.7839	78.39%
Androgen receptor binding	+	0.7399	73.99%
Thyroid receptor binding	+	0.5855	58.55%
Glucocorticoid receptor binding	+	0.7530	75.30%
Aromatase binding	+	0.6663	66.63%
PPAR gamma	+	0.7482	74.82%
Honey bee toxicity	-	0.6716	67.16%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9905	99.05%

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.11%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	96.41%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.25%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.43%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.42%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.19%	94.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.08%	95.50%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	90.94%	81.11%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	90.36%	87.67%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.74%	94.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.29%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.08%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	86.85%	91.49%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	86.50%	89.44%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.39%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.35%	97.14%
CHEMBL5028	O14672	ADAM10	85.93%	97.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.67%	82.69%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.72%	83.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.16%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	82.54%	91.19%
CHEMBL2535	P11166	Glucose transporter	81.52%	98.75%
CHEMBL4208	P20618	Proteasome component C5	81.02%	90.00%

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 wallichiana var. chinensis