Cytosporone D

Details

• Internal ID: 081f7464-a9a0-46cd-a021-032b5143a17b
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 1-heptyl-6,7,8-trihydroxy-1,4-dihydroisochromen-3-one
• SMILES (Canonical): CCCCCCCC1C2=C(C(=C(C=C2CC(=O)O1)O)O)O
• SMILES (Isomeric): CCCCCCCC1C2=C(C(=C(C=C2CC(=O)O1)O)O)O
• InChI: InChI=1S/C16H22O5/c1-2-3-4-5-6-7-12-14-10(9-13(18)21-12)8-11(17)15(19)16(14)20/h8,12,17,19-20H,2-7,9H2,1H3
• InChI Key: DCRCESNMLPVESY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₅
• Molecular Weight: 294.34 g/mol
• Exact Mass: 294.14672380 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.30
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7950	79.50%
Caco-2	+	0.5164	51.64%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.4543	45.43%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.8396	83.96%
OATP1B3 inhibitior	+	0.9330	93.30%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8829	88.29%
P-glycoprotein inhibitior	-	0.9376	93.76%
P-glycoprotein substrate	-	0.7395	73.95%
CYP3A4 substrate	-	0.5181	51.81%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.7829	78.29%
CYP3A4 inhibition	-	0.6339	63.39%
CYP2C9 inhibition	-	0.8778	87.78%
CYP2C19 inhibition	-	0.6279	62.79%
CYP2D6 inhibition	-	0.8972	89.72%
CYP1A2 inhibition	+	0.6391	63.91%
CYP2C8 inhibition	-	0.6870	68.70%
CYP inhibitory promiscuity	-	0.8194	81.94%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7283	72.83%
Eye corrosion	-	0.9904	99.04%
Eye irritation	+	0.5790	57.90%
Skin irritation	-	0.6038	60.38%
Skin corrosion	-	0.8891	88.91%
Ames mutagenesis	-	0.8154	81.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5141	51.41%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.6938	69.38%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7812	78.12%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7972	79.72%
Acute Oral Toxicity (c)	III	0.4536	45.36%
Estrogen receptor binding	+	0.6808	68.08%
Androgen receptor binding	+	0.7147	71.47%
Thyroid receptor binding	+	0.5766	57.66%
Glucocorticoid receptor binding	+	0.6435	64.35%
Aromatase binding	-	0.6811	68.11%
PPAR gamma	+	0.7081	70.81%
Honey bee toxicity	-	0.9743	97.43%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7869	78.69%
Fish aquatic toxicity	+	0.9877	98.77%

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	98.70%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.07%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.98%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.20%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.26%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	90.34%	89.63%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.31%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.51%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.52%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.84%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	85.77%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.04%	97.09%
CHEMBL4581	P52732	Kinesin-like protein 1	84.42%	93.18%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.16%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.86%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.48%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10661454
• LOTUS: LTS0226543
• wikiData: Q77420874