Lucidumin D

Details

• Internal ID: fa6ee478-a7ce-4edb-8127-8909c5f6fe3b
• Taxonomy: Benzenoids > Phenols > Benzenediols > Hydroquinones
• IUPAC Name: (2Z)-1-(2,5-dihydroxyphenyl)-2-(3-methylcyclohex-2-en-1-ylidene)ethanone
• SMILES (Canonical): CC1=CC(=CC(=O)C2=C(C=CC(=C2)O)O)CCC1
• SMILES (Isomeric): CC1=C/C(=C\C(=O)C2=C(C=CC(=C2)O)O)/CCC1
• InChI: InChI=1S/C15H16O3/c1-10-3-2-4-11(7-10)8-15(18)13-9-12(16)5-6-14(13)17/h5-9,16-17H,2-4H2,1H3/b11-8-
• InChI Key: IHHXBJSQGKNHGK-FLIBITNWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₃
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.109944368 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.34
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9062	90.62%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8497	84.97%
OATP2B1 inhibitior	-	0.5805	58.05%
OATP1B1 inhibitior	+	0.9013	90.13%
OATP1B3 inhibitior	+	0.9621	96.21%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.6859	68.59%
P-glycoprotein inhibitior	-	0.9708	97.08%
P-glycoprotein substrate	-	0.8946	89.46%
CYP3A4 substrate	-	0.5616	56.16%
CYP2C9 substrate	-	0.7770	77.70%
CYP2D6 substrate	-	0.8482	84.82%
CYP3A4 inhibition	-	0.7562	75.62%
CYP2C9 inhibition	+	0.5337	53.37%
CYP2C19 inhibition	+	0.6849	68.49%
CYP2D6 inhibition	-	0.8407	84.07%
CYP1A2 inhibition	+	0.8993	89.93%
CYP2C8 inhibition	-	0.6992	69.92%
CYP inhibitory promiscuity	+	0.7430	74.30%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6901	69.01%
Carcinogenicity (trinary)	Non-required	0.5843	58.43%
Eye corrosion	-	0.9614	96.14%
Eye irritation	+	0.7024	70.24%
Skin irritation	+	0.5508	55.08%
Skin corrosion	-	0.8678	86.78%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5501	55.01%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.6919	69.19%
skin sensitisation	+	0.6560	65.60%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.8359	83.59%
Acute Oral Toxicity (c)	III	0.5274	52.74%
Estrogen receptor binding	+	0.8436	84.36%
Androgen receptor binding	+	0.7920	79.20%
Thyroid receptor binding	+	0.6365	63.65%
Glucocorticoid receptor binding	+	0.8823	88.23%
Aromatase binding	+	0.7699	76.99%
PPAR gamma	+	0.9059	90.59%
Honey bee toxicity	-	0.9398	93.98%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9972	99.72%

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	97.44%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.22%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.10%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.73%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.53%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.53%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.04%	96.09%
CHEMBL2535	P11166	Glucose transporter	85.74%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.91%	90.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.81%	93.10%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.74%	96.12%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.64%	95.50%
CHEMBL4208	P20618	Proteasome component C5	80.53%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.17%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	80.04%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683338
• LOTUS: LTS0094008
• wikiData: Q105113058