Chondrosterin E

Details

• Internal ID: 50131fc4-21f2-4120-a5b5-b401226e507c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes
• IUPAC Name: (3aR,3bS,6aS,7S,7aS)-7-hydroxy-3,5,5,7a-tetramethyl-3a,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-1-one
• SMILES (Canonical): CC1=CC(=O)C2(C1C3CC(CC3C2O)(C)C)C
• SMILES (Isomeric): CC1=CC(=O)[C@]2([C@@H]1[C@@H]3CC(C[C@@H]3[C@@H]2O)(C)C)C
• InChI: InChI=1S/C15H22O2/c1-8-5-11(16)15(4)12(8)9-6-14(2,3)7-10(9)13(15)17/h5,9-10,12-13,17H,6-7H2,1-4H3/t9-,10+,12+,13+,15+/m1/s1
• InChI Key: XKOIZSBVTCBENR-UXJQQSFASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.56
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.7286	72.86%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6199	61.99%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.9558	95.58%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6248	62.48%
P-glycoprotein inhibitior	-	0.9151	91.51%
P-glycoprotein substrate	-	0.8971	89.71%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7025	70.25%
CYP2D6 substrate	-	0.8677	86.77%
CYP3A4 inhibition	-	0.7774	77.74%
CYP2C9 inhibition	-	0.7515	75.15%
CYP2C19 inhibition	-	0.7058	70.58%
CYP2D6 inhibition	-	0.9392	93.92%
CYP1A2 inhibition	-	0.6589	65.89%
CYP2C8 inhibition	-	0.9687	96.87%
CYP inhibitory promiscuity	-	0.7399	73.99%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Warning	0.4627	46.27%
Eye corrosion	-	0.9457	94.57%
Eye irritation	-	0.9017	90.17%
Skin irritation	+	0.5447	54.47%
Skin corrosion	-	0.9166	91.66%
Ames mutagenesis	-	0.6937	69.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6139	61.39%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5051	50.51%
skin sensitisation	+	0.6129	61.29%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.5706	57.06%
Acute Oral Toxicity (c)	III	0.6044	60.44%
Estrogen receptor binding	-	0.5917	59.17%
Androgen receptor binding	+	0.6457	64.57%
Thyroid receptor binding	-	0.5694	56.94%
Glucocorticoid receptor binding	-	0.6945	69.45%
Aromatase binding	-	0.7137	71.37%
PPAR gamma	-	0.7303	73.03%
Honey bee toxicity	-	0.8680	86.80%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9645	96.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.35%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.23%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.66%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.65%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.12%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.46%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.55%	99.23%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.23%	94.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.68%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.47%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583666
• LOTUS: LTS0157226
• wikiData: Q75065231