Chondroterpene D

Details

• Internal ID: f80ac893-2439-4147-907f-fd1056a08570
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes
• IUPAC Name: (2S,3S,3aS,6S,7aS)-3,3a,5,5-tetramethyl-1,2,3,6-tetrahydrocyclopenta[a]pentalene-2,6,7a-triol
• SMILES (Canonical): CC1C(CC2(C1(C3=CC(C(C3=C2)O)(C)C)C)O)O
• SMILES (Isomeric): C[C@@H]1[C@H](C[C@]2([C@@]1(C3=CC([C@@H](C3=C2)O)(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/h5-6,8,11-12,16-18H,7H2,1-4H3/t8-,11+,12-,14+,15-/m1/s1
• InChI Key: SICZHQFQYPAWMT-PWSRWCOXSA-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): 60.70 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.39
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• CHEMBL4126327

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.6578	65.78%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.5487	54.87%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.9145	91.45%
OATP1B3 inhibitior	+	0.9634	96.34%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6088	60.88%
P-glycoprotein inhibitior	-	0.9399	93.99%
P-glycoprotein substrate	-	0.7194	71.94%
CYP3A4 substrate	+	0.5129	51.29%
CYP2C9 substrate	-	0.6226	62.26%
CYP2D6 substrate	-	0.7829	78.29%
CYP3A4 inhibition	-	0.8748	87.48%
CYP2C9 inhibition	-	0.8316	83.16%
CYP2C19 inhibition	-	0.8368	83.68%
CYP2D6 inhibition	-	0.9240	92.40%
CYP1A2 inhibition	-	0.7576	75.76%
CYP2C8 inhibition	-	0.9317	93.17%
CYP inhibitory promiscuity	-	0.7353	73.53%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.4896	48.96%
Eye corrosion	-	0.9737	97.37%
Eye irritation	-	0.9233	92.33%
Skin irritation	+	0.5619	56.19%
Skin corrosion	-	0.8641	86.41%
Ames mutagenesis	+	0.5417	54.17%
Human Ether-a-go-go-Related Gene inhibition	-	0.6875	68.75%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5002	50.02%
skin sensitisation	+	0.5196	51.96%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6187	61.87%
Acute Oral Toxicity (c)	III	0.3662	36.62%
Estrogen receptor binding	-	0.5105	51.05%
Androgen receptor binding	-	0.5444	54.44%
Thyroid receptor binding	+	0.6398	63.98%
Glucocorticoid receptor binding	-	0.6454	64.54%
Aromatase binding	-	0.6313	63.13%
PPAR gamma	-	0.6957	69.57%
Honey bee toxicity	-	0.8787	87.87%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.7238	72.38%

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	96.18%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.20%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.08%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.22%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.06%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.94%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.35%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	81.28%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589727
• LOTUS: LTS0198897
• wikiData: Q105253681