Cylindrocarpone B

Details

• Internal ID: 27e6b34b-876b-41f1-b6e2-2f30d3aaaeab
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: 4,6,11,12-tetrahydroxy-8-methoxy-10-methyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one
• InChI: InChI=1S/C14H12O7/c1-4-7-6(20-2)3-5(15)8-9(7)10(12(17)11(4)16)14(19)21-13(8)18/h3,13,15-18H,1-2H3
• InChI Key: RMKIYSBIGZPJDJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₇
• Molecular Weight: 292.24 g/mol
• Exact Mass: 292.05830272 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.43
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7841	78.41%
Caco-2	-	0.6608	66.08%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5438	54.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8304	83.04%
OATP1B3 inhibitior	+	0.9516	95.16%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9077	90.77%
P-glycoprotein inhibitior	-	0.9172	91.72%
P-glycoprotein substrate	-	0.8970	89.70%
CYP3A4 substrate	+	0.5624	56.24%
CYP2C9 substrate	-	0.5879	58.79%
CYP2D6 substrate	-	0.8552	85.52%
CYP3A4 inhibition	-	0.6655	66.55%
CYP2C9 inhibition	-	0.9776	97.76%
CYP2C19 inhibition	-	0.9193	91.93%
CYP2D6 inhibition	-	0.8708	87.08%
CYP1A2 inhibition	+	0.7103	71.03%
CYP2C8 inhibition	-	0.6662	66.62%
CYP inhibitory promiscuity	-	0.6508	65.08%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6651	66.51%
Eye corrosion	-	0.9759	97.59%
Eye irritation	+	0.7124	71.24%
Skin irritation	-	0.6489	64.89%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6784	67.84%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8993	89.93%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7325	73.25%
Acute Oral Toxicity (c)	III	0.4827	48.27%
Estrogen receptor binding	+	0.5616	56.16%
Androgen receptor binding	-	0.5464	54.64%
Thyroid receptor binding	+	0.5156	51.56%
Glucocorticoid receptor binding	+	0.7586	75.86%
Aromatase binding	-	0.6242	62.42%
PPAR gamma	+	0.6830	68.30%
Honey bee toxicity	-	0.8705	87.05%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9128	91.28%

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	95.59%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.09%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.61%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.13%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.35%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.31%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.13%	99.23%
CHEMBL2581	P07339	Cathepsin D	84.74%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	84.68%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.22%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.93%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684368
• LOTUS: LTS0084116
• wikiData: Q105240844