Chondrosterin K

Details

• Internal ID: c4988bd8-781b-4d71-82d8-f2a4b569eddc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes
• IUPAC Name: (3bR,6aS,7S,7aS)-7-hydroxy-3-(hydroxymethyl)-5,5,7a-trimethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one
• InChI: InChI=1S/C15H22O3/c1-14(2)4-8-9(5-14)13(18)15(3)6-11(17)10(7-16)12(8)15/h8-9,13,16,18H,4-7H2,1-3H3/t8-,9+,13+,15+/m1/s1
• InChI Key: QJAIMGJBAMBCNO-OFLPOECMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.68
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.6498	64.98%
Blood Brain Barrier	+	0.7135	71.35%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7959	79.59%
OATP2B1 inhibitior	-	0.8504	85.04%
OATP1B1 inhibitior	+	0.9125	91.25%
OATP1B3 inhibitior	+	0.9497	94.97%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5556	55.56%
P-glycoprotein inhibitior	-	0.9174	91.74%
P-glycoprotein substrate	-	0.8650	86.50%
CYP3A4 substrate	+	0.5351	53.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8777	87.77%
CYP3A4 inhibition	-	0.8344	83.44%
CYP2C9 inhibition	-	0.8016	80.16%
CYP2C19 inhibition	-	0.8091	80.91%
CYP2D6 inhibition	-	0.9408	94.08%
CYP1A2 inhibition	-	0.7956	79.56%
CYP2C8 inhibition	-	0.9155	91.55%
CYP inhibitory promiscuity	-	0.7976	79.76%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5151	51.51%
Eye corrosion	-	0.9821	98.21%
Eye irritation	-	0.7399	73.99%
Skin irritation	-	0.6847	68.47%
Skin corrosion	-	0.9572	95.72%
Ames mutagenesis	-	0.6778	67.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.7296	72.96%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.7252	72.52%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.6731	67.31%
Acute Oral Toxicity (c)	III	0.5925	59.25%
Estrogen receptor binding	-	0.7589	75.89%
Androgen receptor binding	-	0.5363	53.63%
Thyroid receptor binding	-	0.5854	58.54%
Glucocorticoid receptor binding	+	0.5404	54.04%
Aromatase binding	-	0.6700	67.00%
PPAR gamma	-	0.6974	69.74%
Honey bee toxicity	-	0.8539	85.39%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9513	95.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.63%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.30%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.16%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.38%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.09%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.42%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.62%	96.77%
CHEMBL221	P23219	Cyclooxygenase-1	84.61%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.20%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.52%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.31%	95.56%
CHEMBL259	P32245	Melanocortin receptor 4	80.22%	95.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590391
• LOTUS: LTS0090009
• wikiData: Q105222512