[(2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,16-diacetyloxy-5,9,11-trihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate

Details

• Internal ID: 8d018d61-19cd-4c37-8ded-33bd8d9d2ad8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
• IUPAC Name: [(2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,16-diacetyloxy-5,9,11-trihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate
• InChI: InChI=1S/C31H40O11/c1-15-19(34)13-30(28(4,5)38)22(15)23(41-27(37)18-10-8-7-9-11-18)25(36)29(6)20(35)12-21-31(14-39-21,42-17(3)33)24(29)26(30)40-16(2)32/h7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24?,25-,26-,29+,30-,31-/m0/s1
• InChI Key: JVNBUTMHGUDQKH-WZSFEZERSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₀O₁₁
• Molecular Weight: 588.60 g/mol
• Exact Mass: 588.25706209 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 1.44
• H-Bond Acceptor: 11
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9707	97.07%
Caco-2	-	0.7726	77.26%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7122	71.22%
OATP2B1 inhibitior	-	0.7190	71.90%
OATP1B1 inhibitior	+	0.8606	86.06%
OATP1B3 inhibitior	+	0.9355	93.55%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9007	90.07%
P-glycoprotein inhibitior	+	0.7302	73.02%
P-glycoprotein substrate	+	0.6789	67.89%
CYP3A4 substrate	+	0.7054	70.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8669	86.69%
CYP3A4 inhibition	-	0.8238	82.38%
CYP2C9 inhibition	-	0.6701	67.01%
CYP2C19 inhibition	-	0.7804	78.04%
CYP2D6 inhibition	-	0.8880	88.80%
CYP1A2 inhibition	-	0.7160	71.60%
CYP2C8 inhibition	+	0.8510	85.10%
CYP inhibitory promiscuity	-	0.8233	82.33%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5145	51.45%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.8983	89.83%
Skin irritation	-	0.6504	65.04%
Skin corrosion	-	0.9303	93.03%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7772	77.72%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.5104	51.04%
skin sensitisation	-	0.8039	80.39%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.6010	60.10%
Acute Oral Toxicity (c)	III	0.4948	49.48%
Estrogen receptor binding	+	0.7928	79.28%
Androgen receptor binding	+	0.7110	71.10%
Thyroid receptor binding	+	0.5714	57.14%
Glucocorticoid receptor binding	+	0.6767	67.67%
Aromatase binding	+	0.6515	65.15%
PPAR gamma	+	0.6860	68.60%
Honey bee toxicity	-	0.6903	69.03%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9922	99.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	96.74%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.67%	86.33%
CHEMBL2581	P07339	Cathepsin D	96.54%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	96.37%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.27%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.57%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.62%	91.11%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	91.73%	81.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.71%	95.56%
CHEMBL5028	O14672	ADAM10	90.48%	97.50%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	88.27%	87.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.71%	95.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.97%	94.08%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.52%	83.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.05%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.48%	97.09%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	84.56%	89.44%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.38%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.22%	89.00%
CHEMBL2535	P11166	Glucose transporter	82.62%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	81.65%	94.73%

Plants that contains it

• Taxus brevifolia

Cross-Links

• PubChem: 5316627
• NPASS: NPC150307