Cordiachrome C

Details

• Internal ID: 8ed00748-7e2d-4f1a-96c7-6786f4732755
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: (6S,7R)-7-ethenyl-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione
• SMILES (Canonical): CC(=C)C1CC2=C(CC1(C)C=C)C(=O)C=CC2=O
• SMILES (Isomeric): CC(=C)[C@@H]1CC2=C(C[C@]1(C)C=C)C(=O)C=CC2=O
• InChI: InChI=1S/C16H18O2/c1-5-16(4)9-12-11(8-13(16)10(2)3)14(17)6-7-15(12)18/h5-7,13H,1-2,8-9H2,3-4H3/t13-,16-/m0/s1
• InChI Key: KZWBZRSKUWXBGO-BBRMVZONSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₂
• Molecular Weight: 242.31 g/mol
• Exact Mass: 242.130679813 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.17
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• CHEMBL401583

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.5515	55.15%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6242	62.42%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9379	93.79%
OATP1B3 inhibitior	+	0.9410	94.10%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8015	80.15%
P-glycoprotein inhibitior	-	0.9339	93.39%
P-glycoprotein substrate	-	0.8436	84.36%
CYP3A4 substrate	+	0.5235	52.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8854	88.54%
CYP3A4 inhibition	-	0.6225	62.25%
CYP2C9 inhibition	-	0.7728	77.28%
CYP2C19 inhibition	-	0.5945	59.45%
CYP2D6 inhibition	-	0.8552	85.52%
CYP1A2 inhibition	-	0.7041	70.41%
CYP2C8 inhibition	-	0.9574	95.74%
CYP inhibitory promiscuity	-	0.6458	64.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8513	85.13%
Carcinogenicity (trinary)	Non-required	0.4562	45.62%
Eye corrosion	-	0.9792	97.92%
Eye irritation	-	0.7892	78.92%
Skin irritation	-	0.5547	55.47%
Skin corrosion	-	0.9456	94.56%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.7426	74.26%
Hepatotoxicity	+	0.6533	65.33%
skin sensitisation	+	0.7483	74.83%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.8393	83.93%
Acute Oral Toxicity (c)	III	0.6298	62.98%
Estrogen receptor binding	-	0.6640	66.40%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.6439	64.39%
Glucocorticoid receptor binding	-	0.5473	54.73%
Aromatase binding	-	0.7750	77.50%
PPAR gamma	+	0.5381	53.81%
Honey bee toxicity	-	0.8204	82.04%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	96.26%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.31%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.37%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.54%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.61%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.47%	95.56%
CHEMBL1902	P62942	FK506-binding protein 1A	89.34%	97.05%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.86%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.22%	100.00%
CHEMBL4208	P20618	Proteasome component C5	81.84%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.82%	89.00%

Plants that contains it

• Cordia fragrantissima
• Cordia globifera
• Cordia millenii
• Cordia trichotoma

Cross-Links

• PubChem: 44448135
• LOTUS: LTS0242703
• wikiData: Q104400721