Crocusatin J

Details

• Internal ID: 534de996-ba9b-4b7c-b477-f9ad164cc7f7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Polyols > 1,2-diols
• IUPAC Name: (4R,5S)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde
• SMILES (Canonical): CC1=C(C(C(C(C1)O)O)(C)C)C=O
• SMILES (Isomeric): CC1=C(C([C@@H]([C@@H](C1)O)O)(C)C)C=O
• InChI: InChI=1S/C10H16O3/c1-6-4-8(12)9(13)10(2,3)7(6)5-11/h5,8-9,12-13H,4H2,1-3H3/t8-,9-/m1/s1
• InChI Key: YDOIHIWSLMXTHV-RKDXNWHRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₃
• Molecular Weight: 184.23 g/mol
• Exact Mass: 184.109944368 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.65
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL451697
• (4R,5S)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	+	0.6042	60.42%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8064	80.64%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.8561	85.61%
OATP1B3 inhibitior	+	0.9726	97.26%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9098	90.98%
P-glycoprotein inhibitior	-	0.9603	96.03%
P-glycoprotein substrate	-	0.9218	92.18%
CYP3A4 substrate	-	0.5273	52.73%
CYP2C9 substrate	-	0.7982	79.82%
CYP2D6 substrate	-	0.8384	83.84%
CYP3A4 inhibition	-	0.8390	83.90%
CYP2C9 inhibition	-	0.8728	87.28%
CYP2C19 inhibition	-	0.8860	88.60%
CYP2D6 inhibition	-	0.9393	93.93%
CYP1A2 inhibition	-	0.9134	91.34%
CYP2C8 inhibition	-	0.9804	98.04%
CYP inhibitory promiscuity	-	0.9206	92.06%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5174	51.74%
Eye corrosion	-	0.9722	97.22%
Eye irritation	-	0.7648	76.48%
Skin irritation	-	0.5663	56.63%
Skin corrosion	-	0.8907	89.07%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6183	61.83%
Micronuclear	-	0.7668	76.68%
Hepatotoxicity	+	0.6948	69.48%
skin sensitisation	+	0.8031	80.31%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.7414	74.14%
Acute Oral Toxicity (c)	III	0.7264	72.64%
Estrogen receptor binding	-	0.8821	88.21%
Androgen receptor binding	-	0.9043	90.43%
Thyroid receptor binding	-	0.7291	72.91%
Glucocorticoid receptor binding	-	0.8896	88.96%
Aromatase binding	-	0.7987	79.87%
PPAR gamma	-	0.8126	81.26%
Honey bee toxicity	-	0.9064	90.64%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8725	87.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.22%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.36%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.51%	91.11%
CHEMBL2581	P07339	Cathepsin D	81.34%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.05%	100.00%

Plants that contains it

• Crocus sativus

Cross-Links

• PubChem: 11183031
• NPASS: NPC261316
• LOTUS: LTS0255721
• wikiData: Q105346871