phomactin R

Details

• Internal ID: 6d49133d-7ce8-40c2-ac2f-8858644fd2b0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: (3S,5R,8E,12S,13R)-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
• SMILES (Canonical): CC1CC=C2C(=C)C1(CCC(=CCCC3(C(C2=O)O3)C)C)C
• SMILES (Isomeric): C[C@@H]1CC=C2C(=C)[C@]1(CC/C(=C/CC[C@@]3([C@@H](C2=O)O3)C)/C)C
• InChI: InChI=1S/C20H28O2/c1-13-7-6-11-20(5)18(22-20)17(21)16-9-8-14(2)19(4,12-10-13)15(16)3/h7,9,14,18H,3,6,8,10-12H2,1-2,4-5H3/b13-7+/t14-,18-,19+,20-/m1/s1
• InChI Key: GPKKQOCGOSXOTO-KSRJUWHJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₂
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.208930132 g/mol
• Topological Polar Surface Area (TPSA): 29.60 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.76
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.8164	81.64%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4567	45.67%
OATP2B1 inhibitior	-	0.8628	86.28%
OATP1B1 inhibitior	+	0.9145	91.45%
OATP1B3 inhibitior	+	0.9637	96.37%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.7498	74.98%
P-glycoprotein inhibitior	-	0.7946	79.46%
P-glycoprotein substrate	-	0.8375	83.75%
CYP3A4 substrate	+	0.6071	60.71%
CYP2C9 substrate	-	0.8071	80.71%
CYP2D6 substrate	-	0.8682	86.82%
CYP3A4 inhibition	-	0.7989	79.89%
CYP2C9 inhibition	-	0.8019	80.19%
CYP2C19 inhibition	-	0.6029	60.29%
CYP2D6 inhibition	-	0.9364	93.64%
CYP1A2 inhibition	+	0.7471	74.71%
CYP2C8 inhibition	-	0.6092	60.92%
CYP inhibitory promiscuity	-	0.9126	91.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5380	53.80%
Eye corrosion	-	0.9711	97.11%
Eye irritation	-	0.9330	93.30%
Skin irritation	+	0.5352	53.52%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8387	83.87%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.6195	61.95%
skin sensitisation	+	0.5051	50.51%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.5522	55.22%
Acute Oral Toxicity (c)	III	0.7038	70.38%
Estrogen receptor binding	+	0.5577	55.77%
Androgen receptor binding	-	0.5451	54.51%
Thyroid receptor binding	+	0.5622	56.22%
Glucocorticoid receptor binding	-	0.5360	53.60%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6395	63.95%
Honey bee toxicity	-	0.8045	80.45%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9693	96.93%

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	92.73%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	90.02%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.75%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.72%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.81%	100.00%
CHEMBL2581	P07339	Cathepsin D	88.44%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	87.62%	89.63%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	86.55%	86.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.20%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.42%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	83.35%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.80%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.19%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.62%	96.61%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684486
• LOTUS: LTS0225746
• wikiData: Q105014915