2-hydroxy-11-(2-methylprop-1-enyl)-10-oxapentacyclo[10.8.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),11,14,16,18-nonaene-13,20-dione

Details

• Internal ID: 0a13d8a2-9438-40f9-9189-2cd248812047
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 2-hydroxy-11-(2-methylprop-1-enyl)-10-oxapentacyclo[10.8.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),11,14,16,18-nonaene-13,20-dione
• InChI: InChI=1S/C24H16O4/c1-12(2)11-17-18-19-20(22(26)14-8-4-3-7-13(14)21(18)25)23(27)15-9-5-6-10-16(15)24(19)28-17/h3-11,27H,1-2H3
• InChI Key: FBPAAHMWMMZDAL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₁₆O₄
• Molecular Weight: 368.40 g/mol
• Exact Mass: 368.10485899 g/mol
• Topological Polar Surface Area (TPSA): 67.50 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 5.49
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.6677	66.77%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8076	80.76%
OATP2B1 inhibitior	-	0.5891	58.91%
OATP1B1 inhibitior	+	0.8686	86.86%
OATP1B3 inhibitior	+	0.9461	94.61%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.4737	47.37%
P-glycoprotein inhibitior	-	0.4575	45.75%
P-glycoprotein substrate	-	0.8431	84.31%
CYP3A4 substrate	+	0.5608	56.08%
CYP2C9 substrate	-	0.6368	63.68%
CYP2D6 substrate	-	0.8542	85.42%
CYP3A4 inhibition	-	0.6868	68.68%
CYP2C9 inhibition	+	0.8801	88.01%
CYP2C19 inhibition	+	0.7435	74.35%
CYP2D6 inhibition	-	0.7779	77.79%
CYP1A2 inhibition	+	0.8589	85.89%
CYP2C8 inhibition	-	0.6887	68.87%
CYP inhibitory promiscuity	+	0.8345	83.45%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9343	93.43%
Carcinogenicity (trinary)	Non-required	0.4546	45.46%
Eye corrosion	-	0.9838	98.38%
Eye irritation	+	0.6857	68.57%
Skin irritation	-	0.6916	69.16%
Skin corrosion	-	0.9488	94.88%
Ames mutagenesis	+	0.6636	66.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.6516	65.16%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.6543	65.43%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	II	0.4257	42.57%
Estrogen receptor binding	+	0.8867	88.67%
Androgen receptor binding	+	0.8380	83.80%
Thyroid receptor binding	-	0.6066	60.66%
Glucocorticoid receptor binding	+	0.8436	84.36%
Aromatase binding	+	0.6554	65.54%
PPAR gamma	+	0.8442	84.42%
Honey bee toxicity	-	0.7811	78.11%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9953	99.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.92%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.51%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.02%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.94%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.15%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	92.99%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	92.74%	94.73%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.72%	96.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.25%	85.14%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	86.23%	83.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.01%	86.33%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	80.02%	89.23%

Plants that contains it

• Radermachera xylocarpa

Cross-Links

• PubChem: 5486931
• LOTUS: LTS0225055
• wikiData: Q83125382