Chondroterpene G

Details

• Internal ID: aa8010cb-62a5-4500-bff8-a4139a31bf5c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes
• IUPAC Name: (2S,3S,3aR,3bR,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,7-hexahydrocyclopenta[b]pentalene-2,7,7a-triol
• InChI: InChI=1S/C15H24O3/c1-8-11(16)7-15(18)12(17)9-5-13(2,3)6-10(9)14(8,15)4/h5,8,10-12,16-18H,6-7H2,1-4H3/t8-,10-,11+,12-,14+,15+/m1/s1
• InChI Key: JNQKILHDHMQWTF-MHVRPGDESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.47
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• CHEMBL4127678

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	-	0.6229	62.29%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4705	47.05%
OATP2B1 inhibitior	-	0.8504	85.04%
OATP1B1 inhibitior	+	0.9336	93.36%
OATP1B3 inhibitior	+	0.9559	95.59%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7791	77.91%
P-glycoprotein inhibitior	-	0.9463	94.63%
P-glycoprotein substrate	-	0.6510	65.10%
CYP3A4 substrate	+	0.5233	52.33%
CYP2C9 substrate	-	0.5832	58.32%
CYP2D6 substrate	-	0.7654	76.54%
CYP3A4 inhibition	-	0.8944	89.44%
CYP2C9 inhibition	-	0.7940	79.40%
CYP2C19 inhibition	-	0.7204	72.04%
CYP2D6 inhibition	-	0.9259	92.59%
CYP1A2 inhibition	-	0.7872	78.72%
CYP2C8 inhibition	-	0.9768	97.68%
CYP inhibitory promiscuity	-	0.8607	86.07%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5313	53.13%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.9599	95.99%
Skin irritation	-	0.5205	52.05%
Skin corrosion	-	0.8988	89.88%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6932	69.32%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5231	52.31%
skin sensitisation	-	0.6470	64.70%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.5724	57.24%
Acute Oral Toxicity (c)	I	0.3324	33.24%
Estrogen receptor binding	-	0.6309	63.09%
Androgen receptor binding	+	0.5204	52.04%
Thyroid receptor binding	+	0.5978	59.78%
Glucocorticoid receptor binding	-	0.6035	60.35%
Aromatase binding	-	0.7459	74.59%
PPAR gamma	-	0.6766	67.66%
Honey bee toxicity	-	0.9150	91.50%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9223	92.23%

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	96.21%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.55%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.57%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	84.68%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.92%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.59%	100.00%
CHEMBL4208	P20618	Proteasome component C5	82.01%	90.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.85%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.46%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589730
• LOTUS: LTS0063512
• wikiData: Q105132068