Tetranactin

Details

• Internal ID: 0b34347d-48e7-4f01-819b-cd63823519a0
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1S,2S,5S,7S,10R,11R,14R,16R,19S,20S,23S,25S,28R,29R,32R,34R)-5,14,23,32-tetraethyl-2,11,20,29-tetramethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone
• InChI: InChI=1S/C44H72O12/c1-9-29-21-33-13-17-38(49-33)26(6)42(46)54-31(11-3)23-35-15-19-40(51-35)28(8)44(48)56-32(12-4)24-36-16-20-39(52-36)27(7)43(47)55-30(10-2)22-34-14-18-37(50-34)25(5)41(45)53-29/h25-40H,9-24H2,1-8H3/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40-
• InChI Key: NKNPHSJWQZXWIX-DCVDGXQQSA-N
• Popularity: 101 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₂O₁₂
• Molecular Weight: 793.00 g/mol
• Exact Mass: 792.50237773 g/mol
• Topological Polar Surface Area (TPSA): 142.00 Ų
• XlogP: 8.70
• Atomic LogP (AlogP): 7.58
• H-Bond Acceptor: 12
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• SureCN84492
• C06764
• SCHEMBL84492
• CHEBI:9497
• DTXSID1058058
• J-019395
• Q27108411

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9749	97.49%
Caco-2	-	0.8179	81.79%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6422	64.22%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.9313	93.13%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8107	81.07%
P-glycoprotein inhibitior	+	0.7710	77.10%
P-glycoprotein substrate	-	0.7274	72.74%
CYP3A4 substrate	-	0.5542	55.42%
CYP2C9 substrate	+	0.6107	61.07%
CYP2D6 substrate	-	0.8638	86.38%
CYP3A4 inhibition	-	0.8735	87.35%
CYP2C9 inhibition	-	0.8859	88.59%
CYP2C19 inhibition	-	0.8259	82.59%
CYP2D6 inhibition	-	0.9361	93.61%
CYP1A2 inhibition	-	0.8237	82.37%
CYP2C8 inhibition	-	0.9506	95.06%
CYP inhibitory promiscuity	-	0.9741	97.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7144	71.44%
Eye corrosion	-	0.9373	93.73%
Eye irritation	-	0.8614	86.14%
Skin irritation	-	0.6343	63.43%
Skin corrosion	-	0.8303	83.03%
Ames mutagenesis	-	0.6464	64.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.6457	64.57%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.8177	81.77%
skin sensitisation	-	0.9068	90.68%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.6100	61.00%
Acute Oral Toxicity (c)	III	0.8084	80.84%
Estrogen receptor binding	+	0.7845	78.45%
Androgen receptor binding	+	0.6933	69.33%
Thyroid receptor binding	-	0.5304	53.04%
Glucocorticoid receptor binding	+	0.6611	66.11%
Aromatase binding	+	0.5889	58.89%
PPAR gamma	+	0.6590	65.90%
Honey bee toxicity	-	0.9021	90.21%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9259	92.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.97%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.52%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.93%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	88.14%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.70%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.43%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.76%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 441165
• LOTUS: LTS0023814
• wikiData: Q27108411