Taxumairol C

Details

• Internal ID: ebcb7878-7100-40e8-bcc6-769900b222cb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
• IUPAC Name: [(1'S,2R,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',13'-diacetyloxy-1',7',9',10'-tetrahydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] acetate
• SMILES (Canonical): CC1=C2C(C(C3(C(CC(C4(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C)CO4)OC(=O)C)O)C)O)O
• SMILES (Isomeric): CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)CO4)OC(=O)C)O)C)O)O
• InChI: InChI=1S/C26H38O11/c1-11-15(35-12(2)27)9-26(33)22(37-14(4)29)20-24(7,21(32)19(31)18(11)23(26,5)6)16(30)8-17(36-13(3)28)25(20)10-34-25/h15-17,19-22,30-33H,8-10H2,1-7H3/t15-,16-,17-,19+,20-,21-,22-,24+,25+,26+/m0/s1
• InChI Key: KZAGLSLWTPIHTC-FAIJNDQNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₈O₁₁
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.24141202 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): 0.15
• H-Bond Acceptor: 11
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9299	92.99%
Caco-2	-	0.7201	72.01%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8060	80.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8978	89.78%
OATP1B3 inhibitior	+	0.9179	91.79%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7021	70.21%
P-glycoprotein inhibitior	+	0.6415	64.15%
P-glycoprotein substrate	-	0.5535	55.35%
CYP3A4 substrate	+	0.6460	64.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8571	85.71%
CYP3A4 inhibition	-	0.8838	88.38%
CYP2C9 inhibition	-	0.8242	82.42%
CYP2C19 inhibition	-	0.8698	86.98%
CYP2D6 inhibition	-	0.9086	90.86%
CYP1A2 inhibition	-	0.7851	78.51%
CYP2C8 inhibition	+	0.5252	52.52%
CYP inhibitory promiscuity	-	0.9396	93.96%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5923	59.23%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.8877	88.77%
Skin irritation	-	0.6172	61.72%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6130	61.30%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	-	0.5171	51.71%
skin sensitisation	-	0.7715	77.15%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.6912	69.12%
Acute Oral Toxicity (c)	III	0.4811	48.11%
Estrogen receptor binding	+	0.7820	78.20%
Androgen receptor binding	+	0.6469	64.69%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6708	67.08%
Aromatase binding	+	0.7080	70.80%
PPAR gamma	+	0.6303	63.03%
Honey bee toxicity	-	0.6857	68.57%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9863	98.63%

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	96.16%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.49%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.22%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.64%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.14%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.87%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.49%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.70%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	85.52%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.90%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.16%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.92%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.89%	97.14%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.45%	81.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.30%	96.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.56%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.43%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.12%	96.90%

Plants that contains it

• Achyranthes aspera var. indica
• Achyrocline tomentosa
• Alhagi maurorum
• Allium angulosum
• Anemonella thalictroides
• Erythrophleum chlorostachys
• Goniothalamus dolichocarpus
• Guettarda platypoda
• Helicia nilagirica
• Lessingianthus brevifolius
• Lobelia inflata
• Phaleria macrocarpa
• Pistacia chinensis
• Pulicaria insignis
• Shirakiopsis indica
• Taxus mairei
• Taxus wallichiana
• Tecomella undulata

Cross-Links

• PubChem: 102066555
• NPASS: NPC260526
• LOTUS: LTS0088038
• wikiData: Q105148025