Taxumairone A

Details

• Internal ID: 2aa94e83-1b02-4438-911e-b9fa74ac5b2e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [(1E,3S,4R,6S,9R,11S)-3,9-diacetyloxy-7,11,16,16-tetramethyl-10,14-dioxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7,12-trienyl] acetate
• SMILES (Canonical): CC1=C2C(C(=O)C3(CC(=CC(C(C2(C)C)CC1OC(=O)C)OC(=O)C)C(=O)C=C3)C)OC(=O)C
• SMILES (Isomeric): CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/C(=O)C=C3)C)OC(=O)C
• InChI: InChI=1S/C26H32O8/c1-13-20(32-14(2)27)11-18-21(33-15(3)28)10-17-12-26(7,9-8-19(17)30)24(31)23(34-16(4)29)22(13)25(18,5)6/h8-10,18,20-21,23H,11-12H2,1-7H3/b17-10+/t18-,20-,21-,23+,26+/m0/s1
• InChI Key: HSXMZIXLJMFTAI-ZHOXQBMUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₂O₈
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.20971797 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.19
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.5579	55.79%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7810	78.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8218	82.18%
OATP1B3 inhibitior	+	0.9046	90.46%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6340	63.40%
P-glycoprotein inhibitior	+	0.8966	89.66%
P-glycoprotein substrate	-	0.5733	57.33%
CYP3A4 substrate	+	0.6897	68.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9080	90.80%
CYP3A4 inhibition	-	0.6105	61.05%
CYP2C9 inhibition	-	0.8362	83.62%
CYP2C19 inhibition	-	0.8310	83.10%
CYP2D6 inhibition	-	0.9111	91.11%
CYP1A2 inhibition	-	0.8513	85.13%
CYP2C8 inhibition	+	0.4924	49.24%
CYP inhibitory promiscuity	-	0.8000	80.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8843	88.43%
Carcinogenicity (trinary)	Non-required	0.5168	51.68%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9100	91.00%
Skin irritation	-	0.6381	63.81%
Skin corrosion	-	0.9692	96.92%
Ames mutagenesis	+	0.5146	51.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.5121	51.21%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.6398	63.98%
skin sensitisation	+	0.5642	56.42%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.4693	46.93%
Acute Oral Toxicity (c)	III	0.6415	64.15%
Estrogen receptor binding	+	0.6762	67.62%
Androgen receptor binding	+	0.6258	62.58%
Thyroid receptor binding	+	0.5325	53.25%
Glucocorticoid receptor binding	+	0.7545	75.45%
Aromatase binding	-	0.5525	55.25%
PPAR gamma	+	0.7298	72.98%
Honey bee toxicity	-	0.6109	61.09%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9950	99.50%

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	96.20%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.28%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.92%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.70%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.84%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.85%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.30%	97.25%
CHEMBL2581	P07339	Cathepsin D	84.60%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	84.54%	91.19%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.43%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.19%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.12%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.90%	99.23%

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
• Tecomella undulata

Cross-Links

• PubChem: 10027779
• NPASS: NPC171630
• LOTUS: LTS0203885
• wikiData: Q105033310