Phomactin U

Details

• Internal ID: bccbc9dc-1bd0-49c0-8b01-24e5ca01ab6c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (3S,5R,8S,10S,13R,14S,15S,17S)-15-hydroxy-5,10,13,14,17-pentamethyl-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one
• InChI: InChI=1S/C20H30O4/c1-11-13-10-14(21)12(2)18(11,3)8-9-19(4)15(23-19)6-7-20(5)17(24-20)16(13)22/h10-12,14-15,17,21H,6-9H2,1-5H3/t11-,12-,14+,15+,17-,18-,19+,20-/m1/s1
• InChI Key: ICBRNEMEWKWIBL-RJQXZNSGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 62.40 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.02
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9834	98.34%
Caco-2	+	0.6136	61.36%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6933	69.33%
OATP2B1 inhibitior	-	0.8618	86.18%
OATP1B1 inhibitior	+	0.8976	89.76%
OATP1B3 inhibitior	+	0.9674	96.74%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5436	54.36%
BSEP inhibitior	-	0.8431	84.31%
P-glycoprotein inhibitior	-	0.7484	74.84%
P-glycoprotein substrate	-	0.7432	74.32%
CYP3A4 substrate	+	0.6265	62.65%
CYP2C9 substrate	-	0.7724	77.24%
CYP2D6 substrate	-	0.8630	86.30%
CYP3A4 inhibition	-	0.8235	82.35%
CYP2C9 inhibition	-	0.8815	88.15%
CYP2C19 inhibition	-	0.8704	87.04%
CYP2D6 inhibition	-	0.9433	94.33%
CYP1A2 inhibition	+	0.5794	57.94%
CYP2C8 inhibition	-	0.9144	91.44%
CYP inhibitory promiscuity	-	0.9505	95.05%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5273	52.73%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.9784	97.84%
Skin irritation	+	0.5791	57.91%
Skin corrosion	-	0.9240	92.40%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6590	65.90%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.7182	71.82%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5149	51.49%
Acute Oral Toxicity (c)	III	0.5819	58.19%
Estrogen receptor binding	+	0.8381	83.81%
Androgen receptor binding	+	0.5729	57.29%
Thyroid receptor binding	+	0.7374	73.74%
Glucocorticoid receptor binding	+	0.6728	67.28%
Aromatase binding	+	0.5375	53.75%
PPAR gamma	-	0.6569	65.69%
Honey bee toxicity	-	0.8997	89.97%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9478	94.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.10%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.98%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.29%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.16%	89.00%
CHEMBL2581	P07339	Cathepsin D	86.42%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.93%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.36%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.26%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.65%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.41%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.02%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	81.55%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.24%	97.25%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.16%	98.46%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684488
• LOTUS: LTS0158620
• wikiData: Q105110894