Rhytidone B

Details

• Internal ID: 11eb69cc-f54d-4d10-a3ae-f4910990ee22
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: (3S,4S,4aS,8S,8aR)-3,4,8-trihydroxyspiro[2,3,4,4a,6,7,8,8a-octahydronaphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-one
• InChI: InChI=1S/C20H20O6/c21-11-7-8-20(18-17(11)12(22)9-13(23)19(18)24)25-14-5-1-3-10-4-2-6-15(26-20)16(10)14/h1-6,11,13,17-19,21,23-24H,7-9H2/t11-,13-,17+,18-,19+/m0/s1
• InChI Key: RSVGRXGWJXWUGA-JDLWYKBKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₆
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.12598835 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.39
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6377	63.77%
Caco-2	-	0.5544	55.44%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7805	78.05%
OATP2B1 inhibitior	-	0.8636	86.36%
OATP1B1 inhibitior	+	0.9288	92.88%
OATP1B3 inhibitior	+	0.9406	94.06%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9571	95.71%
BSEP inhibitior	-	0.5351	53.51%
P-glycoprotein inhibitior	-	0.7037	70.37%
P-glycoprotein substrate	-	0.8043	80.43%
CYP3A4 substrate	+	0.5518	55.18%
CYP2C9 substrate	-	0.7984	79.84%
CYP2D6 substrate	-	0.7320	73.20%
CYP3A4 inhibition	-	0.8901	89.01%
CYP2C9 inhibition	-	0.9331	93.31%
CYP2C19 inhibition	-	0.8101	81.01%
CYP2D6 inhibition	-	0.9263	92.63%
CYP1A2 inhibition	-	0.8270	82.70%
CYP2C8 inhibition	-	0.7972	79.72%
CYP inhibitory promiscuity	-	0.9918	99.18%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5504	55.04%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9032	90.32%
Skin irritation	-	0.6612	66.12%
Skin corrosion	-	0.9278	92.78%
Ames mutagenesis	+	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6614	66.14%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	-	0.5788	57.88%
skin sensitisation	-	0.8250	82.50%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.7430	74.30%
Acute Oral Toxicity (c)	III	0.4539	45.39%
Estrogen receptor binding	+	0.7691	76.91%
Androgen receptor binding	+	0.6952	69.52%
Thyroid receptor binding	-	0.5574	55.74%
Glucocorticoid receptor binding	+	0.5500	55.00%
Aromatase binding	+	0.5585	55.85%
PPAR gamma	+	0.6943	69.43%
Honey bee toxicity	-	0.8728	87.28%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.8068	80.68%

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	97.32%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.32%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.91%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.30%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.53%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.38%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.02%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.21%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.68%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.84%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.60%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.02%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588478
• LOTUS: LTS0199911
• wikiData: Q105244903