Chlorocarolide B

Details

• Internal ID: 921edb0d-7387-4f9f-9785-35e78a632a87
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3E,4R,5R)-3-[(2S,3R)-2-chloro-3-hydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one
• SMILES (Canonical): CC1C(C(=CC(C(C)O)Cl)C(=O)O1)O
• SMILES (Isomeric): C[C@@H]1[C@@H](/C(=C\[C@@H]([C@@H](C)O)Cl)/C(=O)O1)O
• InChI: InChI=1S/C9H13ClO4/c1-4(11)7(10)3-6-8(12)5(2)14-9(6)13/h3-5,7-8,11-12H,1-2H3/b6-3+/t4-,5-,7+,8+/m1/s1
• InChI Key: PYNWQICKVFMNQB-MWTMXDTOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₃ClO₄
• Molecular Weight: 220.65 g/mol
• Exact Mass: 220.0502366 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.21
• H-Bond Acceptor: 4
• 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	+	0.9787	97.87%
Caco-2	-	0.7175	71.75%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7087	70.87%
OATP2B1 inhibitior	-	0.8623	86.23%
OATP1B1 inhibitior	+	0.9093	90.93%
OATP1B3 inhibitior	+	0.9440	94.40%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9769	97.69%
P-glycoprotein inhibitior	-	0.9454	94.54%
P-glycoprotein substrate	-	0.9394	93.94%
CYP3A4 substrate	-	0.5977	59.77%
CYP2C9 substrate	-	0.6282	62.82%
CYP2D6 substrate	-	0.8818	88.18%
CYP3A4 inhibition	-	0.9491	94.91%
CYP2C9 inhibition	-	0.8738	87.38%
CYP2C19 inhibition	-	0.6764	67.64%
CYP2D6 inhibition	-	0.8978	89.78%
CYP1A2 inhibition	-	0.7707	77.07%
CYP2C8 inhibition	-	0.9847	98.47%
CYP inhibitory promiscuity	-	0.6939	69.39%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7929	79.29%
Carcinogenicity (trinary)	Danger	0.6571	65.71%
Eye corrosion	-	0.8647	86.47%
Eye irritation	-	0.9165	91.65%
Skin irritation	-	0.5740	57.40%
Skin corrosion	-	0.7545	75.45%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8446	84.46%
Micronuclear	+	0.5874	58.74%
Hepatotoxicity	+	0.5899	58.99%
skin sensitisation	-	0.7091	70.91%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.6617	66.17%
Acute Oral Toxicity (c)	III	0.4894	48.94%
Estrogen receptor binding	-	0.7129	71.29%
Androgen receptor binding	-	0.7454	74.54%
Thyroid receptor binding	-	0.5330	53.30%
Glucocorticoid receptor binding	-	0.6432	64.32%
Aromatase binding	-	0.8598	85.98%
PPAR gamma	-	0.8997	89.97%
Honey bee toxicity	-	0.8148	81.48%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.8942	89.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.32%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.81%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.43%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.15%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.85%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	85.04%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.02%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.24%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588315
• LOTUS: LTS0023625
• wikiData: Q105216672