Chondrosterin M

Details

• Internal ID: e7a46a20-39ee-4aff-b62d-fe670f4b51be
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes
• IUPAC Name: (2R,3R,3aS,7aR)-2,7a-dihydroxy-3,3a,5,5-tetramethyl-2,3,4,7-tetrahydro-1H-cyclopenta[a]pentalen-6-one
• SMILES (Canonical): CC1C(CC2(C1(C3=C(C2)C(=O)C(C3)(C)C)C)O)O
• SMILES (Isomeric): C[C@H]1[C@@H](C[C@]2([C@@]1(C3=C(C2)C(=O)C(C3)(C)C)C)O)O
• InChI: InChI=1S/C15H22O3/c1-8-11(16)7-15(18)5-9-10(14(8,15)4)6-13(2,3)12(9)17/h8,11,16,18H,5-7H2,1-4H3/t8-,11+,14-,15+/m0/s1
• InChI Key: MQUPOEIKDGBILH-JWTAOEPYSA-N
• Popularity: 1 reference 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: 1.20
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.7538	75.38%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5673	56.73%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.8939	89.39%
OATP1B3 inhibitior	+	0.9583	95.83%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6371	63.71%
P-glycoprotein inhibitior	-	0.9418	94.18%
P-glycoprotein substrate	-	0.8455	84.55%
CYP3A4 substrate	+	0.5321	53.21%
CYP2C9 substrate	-	0.7713	77.13%
CYP2D6 substrate	-	0.8638	86.38%
CYP3A4 inhibition	-	0.8194	81.94%
CYP2C9 inhibition	-	0.8271	82.71%
CYP2C19 inhibition	-	0.8274	82.74%
CYP2D6 inhibition	-	0.9435	94.35%
CYP1A2 inhibition	-	0.7696	76.96%
CYP2C8 inhibition	-	0.9760	97.60%
CYP inhibitory promiscuity	-	0.8205	82.05%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5021	50.21%
Eye corrosion	-	0.9847	98.47%
Eye irritation	-	0.7621	76.21%
Skin irritation	+	0.5925	59.25%
Skin corrosion	-	0.9294	92.94%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7522	75.22%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.5909	59.09%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.6486	64.86%
Acute Oral Toxicity (c)	I	0.4853	48.53%
Estrogen receptor binding	-	0.6463	64.63%
Androgen receptor binding	-	0.6303	63.03%
Thyroid receptor binding	+	0.5678	56.78%
Glucocorticoid receptor binding	-	0.5975	59.75%
Aromatase binding	-	0.7261	72.61%
PPAR gamma	-	0.6644	66.44%
Honey bee toxicity	-	0.8067	80.67%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9747	97.47%

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	96.35%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.04%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.00%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.28%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.12%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.97%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.87%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	81.50%	97.05%
CHEMBL1871	P10275	Androgen Receptor	80.55%	96.43%
CHEMBL221	P23219	Cyclooxygenase-1	80.47%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590393
• LOTUS: LTS0231733
• wikiData: Q105170285