Chlorochrymorin

Details

• Internal ID: 6a8bb49d-a840-4b8f-994d-49e01700831d
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (1S,2S,4S,8S,9S,10R,11R,12S)-11-chloro-10-hydroxy-2-[(1S)-1-hydroxyethyl]-10-methyl-5-methylidene-7,13-dioxatetracyclo[7.4.0.01,12.04,8]tridecan-6-one
• InChI: InChI=1S/C15H19ClO5/c1-5-7-4-8(6(2)17)15-10(9(7)20-13(5)18)14(3,19)11(16)12(15)21-15/h6-12,17,19H,1,4H2,2-3H3/t6-,7-,8-,9-,10-,11+,12+,14+,15-/m0/s1
• InChI Key: VTKBHHKUNBJMHE-HWXSHQRMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₉ClO₅
• Molecular Weight: 314.76 g/mol
• Exact Mass: 314.0921014 g/mol
• Topological Polar Surface Area (TPSA): 79.30 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.61
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 52525-23-2
• (1S,2S,4S,8S,9S,10R,11R,12S)-11-chloro-10-hydroxy-2-[(1S)-1-hydroxyethyl]-10-methyl-5-methylidene-7,13-dioxatetracyclo[7.4.0.01,12.04,8]tridecan-6-one
• C09358
• CHEBI:3624
• DTXSID60331761
• Q27106151

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9909	99.09%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5936	59.36%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.8900	89.00%
OATP1B3 inhibitior	+	0.9202	92.02%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9581	95.81%
P-glycoprotein inhibitior	-	0.8988	89.88%
P-glycoprotein substrate	-	0.7173	71.73%
CYP3A4 substrate	+	0.6265	62.65%
CYP2C9 substrate	-	0.8088	80.88%
CYP2D6 substrate	-	0.8466	84.66%
CYP3A4 inhibition	-	0.7933	79.33%
CYP2C9 inhibition	-	0.7478	74.78%
CYP2C19 inhibition	-	0.7306	73.06%
CYP2D6 inhibition	-	0.9021	90.21%
CYP1A2 inhibition	-	0.7930	79.30%
CYP2C8 inhibition	-	0.7854	78.54%
CYP inhibitory promiscuity	-	0.6697	66.97%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8938	89.38%
Carcinogenicity (trinary)	Danger	0.4925	49.25%
Eye corrosion	-	0.9776	97.76%
Eye irritation	-	0.9557	95.57%
Skin irritation	-	0.6208	62.08%
Skin corrosion	-	0.8877	88.77%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7103	71.03%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.7553	75.53%
skin sensitisation	-	0.6988	69.88%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6430	64.30%
Acute Oral Toxicity (c)	III	0.3284	32.84%
Estrogen receptor binding	+	0.7396	73.96%
Androgen receptor binding	+	0.6037	60.37%
Thyroid receptor binding	+	0.7225	72.25%
Glucocorticoid receptor binding	+	0.7073	70.73%
Aromatase binding	-	0.5164	51.64%
PPAR gamma	+	0.5528	55.28%
Honey bee toxicity	-	0.5654	56.54%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9914	99.14%

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	97.73%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.46%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.06%	91.11%
CHEMBL299	P17252	Protein kinase C alpha	93.03%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	92.20%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.69%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	89.05%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.91%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.02%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.20%	97.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.47%	89.34%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.63%	93.03%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	80.67%	96.00%

Plants that contains it

• Panzerina lanata

Cross-Links

• PubChem: 442178
• NPASS: NPC296251