Rubasperone C

Details

• Internal ID: 8685eaab-f843-4f0a-bbce-11da16be2dad
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: 5-hydroxy-9-(5-hydroxy-8,10-dimethoxy-2-methyl-4-oxobenzo[h]chromen-6-yl)-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one
• InChI: InChI=1S/C32H26O10/c1-13-7-18(33)28-23(41-13)11-17-24(21(39-5)12-22(40-6)25(17)30(28)35)27-16-9-15(37-3)10-20(38-4)26(16)32-29(31(27)36)19(34)8-14(2)42-32/h7-12,35-36H,1-6H3
• InChI Key: QCOIUTDXNOFYHW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₂₆O₁₀
• Molecular Weight: 570.50 g/mol
• Exact Mass: 570.15259702 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 5.94
• H-Bond Acceptor: 10
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9657	96.57%
Caco-2	-	0.5929	59.29%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8810	88.10%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.8647	86.47%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9553	95.53%
P-glycoprotein inhibitior	+	0.8536	85.36%
P-glycoprotein substrate	-	0.6653	66.53%
CYP3A4 substrate	+	0.6011	60.11%
CYP2C9 substrate	-	0.6360	63.60%
CYP2D6 substrate	-	0.8410	84.10%
CYP3A4 inhibition	-	0.8272	82.72%
CYP2C9 inhibition	-	0.6322	63.22%
CYP2C19 inhibition	-	0.6817	68.17%
CYP2D6 inhibition	-	0.8618	86.18%
CYP1A2 inhibition	+	0.6337	63.37%
CYP2C8 inhibition	+	0.5248	52.48%
CYP inhibitory promiscuity	+	0.5096	50.96%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Non-required	0.5571	55.71%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.8065	80.65%
Skin irritation	-	0.7763	77.63%
Skin corrosion	-	0.9710	97.10%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7318	73.18%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.9631	96.31%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6766	67.66%
Acute Oral Toxicity (c)	III	0.5395	53.95%
Estrogen receptor binding	+	0.8703	87.03%
Androgen receptor binding	+	0.7271	72.71%
Thyroid receptor binding	+	0.6184	61.84%
Glucocorticoid receptor binding	+	0.8161	81.61%
Aromatase binding	-	0.4870	48.70%
PPAR gamma	+	0.6776	67.76%
Honey bee toxicity	-	0.8520	85.20%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9309	93.09%

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	98.75%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.31%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.95%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.81%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.37%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.19%	89.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.16%	93.99%
CHEMBL2581	P07339	Cathepsin D	88.29%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.89%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.73%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.33%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.93%	94.45%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.37%	94.42%
CHEMBL2535	P11166	Glucose transporter	83.14%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.34%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.51%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586975
• LOTUS: LTS0164144
• wikiData: Q77518617