C28H23ClO4

Details

• Internal ID: 9d45d790-a6bf-459b-b3e6-6b3c8226fa7a
• Taxonomy: Benzenoids > Phenols > Halophenols
• IUPAC Name: 4-chloropentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2,4,6,10(28),11,13,15,17,19(27),22,25-dodecaene-5,13,16,24-tetrol
• SMILES (Canonical): C1CC2=CC(=C(C=C2)C3=CC(=C(C=C3CCC4=CC(=C(C=C4)O)C5=C(C=CC1=C5)O)O)Cl)O
• SMILES (Isomeric): C1CC2=CC(=C(C=C2)C3=CC(=C(C=C3CCC4=CC(=C(C=C4)O)C5=C(C=CC1=C5)O)O)Cl)O
• InChI: InChI=1S/C28H23ClO4/c29-24-15-21-19(14-28(24)33)7-3-17-6-10-26(31)23(12-17)22-11-16(5-9-25(22)30)1-2-18-4-8-20(21)27(32)13-18/h4-6,8-15,30-33H,1-3,7H2
• InChI Key: ZPHYFJROBBMHQA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₃ClO₄
• Molecular Weight: 458.90 g/mol
• Exact Mass: 458.1284869 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 6.38
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

• C28H23ClO4

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9670	96.70%
Caco-2	-	0.7405	74.05%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8602	86.02%
OATP2B1 inhibitior	-	0.5576	55.76%
OATP1B1 inhibitior	+	0.9212	92.12%
OATP1B3 inhibitior	+	0.9016	90.16%
MATE1 inhibitior	-	0.5800	58.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9689	96.89%
P-glycoprotein inhibitior	+	0.6303	63.03%
P-glycoprotein substrate	-	0.9209	92.09%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3994	39.94%
CYP3A4 inhibition	-	0.7721	77.21%
CYP2C9 inhibition	+	0.9102	91.02%
CYP2C19 inhibition	+	0.8319	83.19%
CYP2D6 inhibition	-	0.8552	85.52%
CYP1A2 inhibition	+	0.9076	90.76%
CYP2C8 inhibition	-	0.7454	74.54%
CYP inhibitory promiscuity	+	0.6157	61.57%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6103	61.03%
Carcinogenicity (trinary)	Non-required	0.5218	52.18%
Eye corrosion	-	0.9403	94.03%
Eye irritation	-	0.7441	74.41%
Skin irritation	+	0.6163	61.63%
Skin corrosion	-	0.9287	92.87%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7983	79.83%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.7283	72.83%
skin sensitisation	-	0.5333	53.33%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.4858	48.58%
Acute Oral Toxicity (c)	III	0.5789	57.89%
Estrogen receptor binding	+	0.9234	92.34%
Androgen receptor binding	+	0.8634	86.34%
Thyroid receptor binding	+	0.7169	71.69%
Glucocorticoid receptor binding	+	0.8449	84.49%
Aromatase binding	+	0.7101	71.01%
PPAR gamma	+	0.9560	95.60%
Honey bee toxicity	-	0.9341	93.41%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.7800	78.00%
Fish aquatic toxicity	+	0.9886	98.86%

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	98.84%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.15%	91.49%
CHEMBL4208	P20618	Proteasome component C5	91.05%	90.00%
CHEMBL242	Q92731	Estrogen receptor beta	90.28%	98.35%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.27%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.86%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.46%	99.15%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.27%	93.40%
CHEMBL3194	P02766	Transthyretin	83.98%	90.71%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.82%	96.00%
CHEMBL2056	P21728	Dopamine D1 receptor	82.58%	91.00%
CHEMBL2581	P07339	Cathepsin D	81.26%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.14%	86.33%
CHEMBL4617	P11086	Phenylethanolamine N-methyltransferase	80.62%	81.00%

Plants that contains it

• Cinnamomum philippinense
• Herbertus dicranus
• Mastigophora diclados

Cross-Links

• PubChem: 11224925
• NPASS: NPC19842
• LOTUS: LTS0274585
• wikiData: Q105380920