Chondroterpene F

Details

• Internal ID: ed193484-caca-473e-9a89-35f75a4a0a5b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes
• IUPAC Name: (2S,3S,3aR,3bR,6aS,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-2,7,7a-triol
• SMILES (Canonical): CC1C(CC2(C1(C3CC(CC3C2O)(C)C)C)O)O
• SMILES (Isomeric): C[C@@H]1[C@H](C[C@]2([C@@]1([C@@H]3CC(C[C@@H]3[C@H]2O)(C)C)C)O)O
• InChI: InChI=1S/C15H26O3/c1-8-11(16)7-15(18)12(17)9-5-13(2,3)6-10(9)14(8,15)4/h8-12,16-18H,5-7H2,1-4H3/t8-,9+,10-,11+,12-,14+,15+/m1/s1
• InChI Key: CFKMMDMKSRPELK-OUYQZXAASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.55
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• (2S,3S,3aR,3bR,6aS,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-2,7,7a-triol
• (2S,3S,3aR,3bR,6aS,7R,7aR)-3,3a,5,5-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta(a)pentalene-2,7,7a-triol
• RefChem:125805
• CHEMBL4129757
• CHEBI:207605

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9730	97.30%
Caco-2	-	0.5534	55.34%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4799	47.99%
OATP2B1 inhibitior	-	0.8500	85.00%
OATP1B1 inhibitior	+	0.9428	94.28%
OATP1B3 inhibitior	+	0.9584	95.84%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8442	84.42%
P-glycoprotein inhibitior	-	0.9389	93.89%
P-glycoprotein substrate	-	0.7685	76.85%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.6131	61.31%
CYP2D6 substrate	-	0.7429	74.29%
CYP3A4 inhibition	-	0.9001	90.01%
CYP2C9 inhibition	-	0.8382	83.82%
CYP2C19 inhibition	-	0.7928	79.28%
CYP2D6 inhibition	-	0.9547	95.47%
CYP1A2 inhibition	-	0.7228	72.28%
CYP2C8 inhibition	-	0.9562	95.62%
CYP inhibitory promiscuity	-	0.9704	97.04%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6021	60.21%
Eye corrosion	-	0.9802	98.02%
Eye irritation	-	0.8407	84.07%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.8823	88.23%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7001	70.01%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6019	60.19%
skin sensitisation	-	0.6583	65.83%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6214	62.14%
Acute Oral Toxicity (c)	III	0.4666	46.66%
Estrogen receptor binding	-	0.5425	54.25%
Androgen receptor binding	+	0.5251	52.51%
Thyroid receptor binding	+	0.6085	60.85%
Glucocorticoid receptor binding	-	0.4857	48.57%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.7645	76.45%
Honey bee toxicity	-	0.9025	90.25%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.8798	87.98%

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	95.96%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.92%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.89%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.10%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.17%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.77%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	83.17%	90.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.77%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589729
• LOTUS: LTS0109245
• wikiData: Q104956676