Taxchinin M

Details

• Internal ID: deca749a-1512-4a9e-a13c-da7b888237d5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
• IUPAC Name: [(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,5,11,16-tetraacetyloxy-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-9-yl] benzoate
• SMILES (Canonical): CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1OC(=O)C)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C5=CC=CC=C5)O
• SMILES (Isomeric): CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C5=CC=CC=C5)O
• InChI: InChI=1S/C35H44O13/c1-17-23(44-18(2)36)15-34(32(6,7)42)26(17)27(40)29(47-31(41)22-12-10-9-11-13-22)33(8)24(45-19(3)37)14-25-35(16-43-25,48-21(5)39)28(33)30(34)46-20(4)38/h9-13,23-25,27-30,40,42H,14-16H2,1-8H3/t23-,24-,25+,27+,28-,29-,30-,33+,34-,35-/m0/s1
• InChI Key: JHNLDSGPFLFXKC-SZBOGCPYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₄O₁₃
• Molecular Weight: 672.70 g/mol
• Exact Mass: 672.27819145 g/mol
• Topological Polar Surface Area (TPSA): 181.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 13
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9816	98.16%
Caco-2	-	0.7870	78.70%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8003	80.03%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8261	82.61%
OATP1B3 inhibitior	+	0.9056	90.56%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9615	96.15%
P-glycoprotein inhibitior	+	0.8525	85.25%
P-glycoprotein substrate	+	0.6695	66.95%
CYP3A4 substrate	+	0.6975	69.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8669	86.69%
CYP3A4 inhibition	-	0.8071	80.71%
CYP2C9 inhibition	-	0.6223	62.23%
CYP2C19 inhibition	-	0.7239	72.39%
CYP2D6 inhibition	-	0.8992	89.92%
CYP1A2 inhibition	-	0.6056	60.56%
CYP2C8 inhibition	+	0.8847	88.47%
CYP inhibitory promiscuity	-	0.7704	77.04%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4850	48.50%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.8921	89.21%
Skin irritation	-	0.6616	66.16%
Skin corrosion	-	0.9342	93.42%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3622	36.22%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.5959	59.59%
skin sensitisation	-	0.7963	79.63%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5728	57.28%
Acute Oral Toxicity (c)	III	0.4910	49.10%
Estrogen receptor binding	+	0.7911	79.11%
Androgen receptor binding	+	0.7289	72.89%
Thyroid receptor binding	+	0.5899	58.99%
Glucocorticoid receptor binding	+	0.7425	74.25%
Aromatase binding	+	0.6832	68.32%
PPAR gamma	+	0.7420	74.20%
Honey bee toxicity	-	0.6619	66.19%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9959	99.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.43%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.02%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.97%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.10%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	92.34%	90.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.77%	94.62%
CHEMBL1951	P21397	Monoamine oxidase A	91.19%	91.49%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.94%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.53%	89.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.59%	81.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.58%	95.50%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	87.31%	87.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.82%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.79%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.33%	99.23%
CHEMBL5028	O14672	ADAM10	86.12%	97.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.80%	94.08%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	83.55%	89.44%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.27%	83.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.51%	91.07%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.44%	100.00%

Plants that contains it

• Equisetum hyemale
• Taxus brevifolia
• Taxus floridana
• Taxus mairei

Cross-Links

• PubChem: 10794584
• NPASS: NPC167093
• LOTUS: LTS0166450
• wikiData: Q105128106