Rhodocorane B

Details

• Internal ID: 9a0435cf-32ae-489a-94f4-9b5cdeee37fb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (1R,4R,5S,6S)-6,9-dihydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-8-ene-7,10-dione
• InChI: InChI=1S/C15H22O4/c1-7(2)10-6-5-8(3)15(10)13(18)11(16)9(4)12(17)14(15)19/h7-8,10,13,17-18H,5-6H2,1-4H3/t8-,10-,13-,15+/m1/s1
• InChI Key: HNGQRZYYIBXKNJ-UZOMYAKVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.02
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• (1R,4R,5S,6S)-6,9-dihydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-8-ene-7,10-dione
• (1R,4R,5S,6S)-6,9-dihydroxy-1,8-dimethyl-4-propan-2-ylspiro(4.5)dec-8-ene-7,10-dione
• RefChem:179270
• CHEBI:209685

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9748	97.48%
Caco-2	+	0.5647	56.47%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7140	71.40%
OATP2B1 inhibitior	-	0.8517	85.17%
OATP1B1 inhibitior	+	0.9340	93.40%
OATP1B3 inhibitior	+	0.9302	93.02%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9285	92.85%
P-glycoprotein inhibitior	-	0.8983	89.83%
P-glycoprotein substrate	-	0.8179	81.79%
CYP3A4 substrate	-	0.5102	51.02%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.8621	86.21%
CYP3A4 inhibition	-	0.9073	90.73%
CYP2C9 inhibition	-	0.7323	73.23%
CYP2C19 inhibition	-	0.8788	87.88%
CYP2D6 inhibition	-	0.8832	88.32%
CYP1A2 inhibition	-	0.7378	73.78%
CYP2C8 inhibition	-	0.9749	97.49%
CYP inhibitory promiscuity	-	0.8644	86.44%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8923	89.23%
Carcinogenicity (trinary)	Non-required	0.5584	55.84%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.7912	79.12%
Skin irritation	+	0.6539	65.39%
Skin corrosion	-	0.8769	87.69%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5175	51.75%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.6075	60.75%
skin sensitisation	+	0.5496	54.96%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6407	64.07%
Acute Oral Toxicity (c)	III	0.5425	54.25%
Estrogen receptor binding	-	0.4749	47.49%
Androgen receptor binding	-	0.5398	53.98%
Thyroid receptor binding	+	0.6834	68.34%
Glucocorticoid receptor binding	-	0.5275	52.75%
Aromatase binding	-	0.8592	85.92%
PPAR gamma	-	0.5795	57.95%
Honey bee toxicity	-	0.9210	92.10%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9756	97.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.50%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.04%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.94%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.09%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.92%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.22%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.10%	90.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.07%	96.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.06%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.92%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	82.01%	83.82%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.07%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683191
• LOTUS: LTS0233341
• wikiData: Q105030860