(4Z)-12-deoxydihydrokromycin

Details

• Internal ID: 6a4f5e16-4d04-40b0-a213-12df31eed547
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3R,5Z,7S,9R,13R,14R)-14-ethyl-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-5-ene-2,4,10-trione
• InChI: InChI=1S/C20H32O4/c1-7-18-13(3)8-9-17(21)14(4)10-12(2)11-15(5)19(22)16(6)20(23)24-18/h11-14,16,18H,7-10H2,1-6H3/b15-11-/t12-,13+,14+,16+,18+/m0/s1
• InChI Key: ODJJRJLSIKJGKE-MGZGIMLLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₄
• Molecular Weight: 336.50 g/mol
• Exact Mass: 336.23005950 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.12
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	+	0.7675	76.75%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6014	60.14%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.8902	89.02%
OATP1B3 inhibitior	+	0.9611	96.11%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.6589	65.89%
P-glycoprotein inhibitior	-	0.6007	60.07%
P-glycoprotein substrate	-	0.7124	71.24%
CYP3A4 substrate	+	0.5455	54.55%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.9008	90.08%
CYP3A4 inhibition	-	0.5154	51.54%
CYP2C9 inhibition	-	0.9051	90.51%
CYP2C19 inhibition	-	0.5947	59.47%
CYP2D6 inhibition	-	0.9357	93.57%
CYP1A2 inhibition	-	0.6429	64.29%
CYP2C8 inhibition	-	0.8361	83.61%
CYP inhibitory promiscuity	-	0.8787	87.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6641	66.41%
Eye corrosion	-	0.9553	95.53%
Eye irritation	-	0.8588	85.88%
Skin irritation	-	0.5182	51.82%
Skin corrosion	-	0.9486	94.86%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7413	74.13%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.7802	78.02%
skin sensitisation	-	0.7797	77.97%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.6608	66.08%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.7300	73.00%
Acute Oral Toxicity (c)	III	0.5779	57.79%
Estrogen receptor binding	+	0.6878	68.78%
Androgen receptor binding	+	0.5559	55.59%
Thyroid receptor binding	-	0.5851	58.51%
Glucocorticoid receptor binding	-	0.4802	48.02%
Aromatase binding	-	0.7089	70.89%
PPAR gamma	+	0.5720	57.20%
Honey bee toxicity	-	0.8611	86.11%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9894	98.94%

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	93.97%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.22%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.60%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.59%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.57%	100.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.90%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.60%	89.00%
CHEMBL1871	P10275	Androgen Receptor	80.16%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132576882
• LOTUS: LTS0224836
• wikiData: Q105189871