Cerrenin C

Details

• Internal ID: 4263522a-032c-43b8-9ab5-53ba63218c9a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes
• IUPAC Name: (3bS,6aR,7S,7aS)-3b,7-dihydroxy-3,5,5,7a-tetramethyl-4,6,6a,7-tetrahydro-1H-cyclopenta[a]pentalen-2-one
• SMILES (Canonical): CC1=C2C(CC1=O)(C(C3C2(CC(C3)(C)C)O)O)C
• SMILES (Isomeric): CC1=C2[C@](CC1=O)([C@H]([C@@H]3[C@]2(CC(C3)(C)C)O)O)C
• InChI: InChI=1S/C15H22O3/c1-8-10(16)6-14(4)11(8)15(18)7-13(2,3)5-9(15)12(14)17/h9,12,17-18H,5-7H2,1-4H3/t9-,12+,14+,15+/m1/s1
• InChI Key: NSPUTKPKBSIVGV-JYBASQMISA-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: 0.90
• 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	+	0.9959	99.59%
Caco-2	+	0.7280	72.80%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6465	64.65%
OATP2B1 inhibitior	-	0.8493	84.93%
OATP1B1 inhibitior	+	0.9424	94.24%
OATP1B3 inhibitior	+	0.9454	94.54%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7038	70.38%
P-glycoprotein inhibitior	-	0.9088	90.88%
P-glycoprotein substrate	-	0.8940	89.40%
CYP3A4 substrate	+	0.5916	59.16%
CYP2C9 substrate	-	0.7594	75.94%
CYP2D6 substrate	-	0.8654	86.54%
CYP3A4 inhibition	-	0.8358	83.58%
CYP2C9 inhibition	-	0.8050	80.50%
CYP2C19 inhibition	-	0.7962	79.62%
CYP2D6 inhibition	-	0.9455	94.55%
CYP1A2 inhibition	-	0.8036	80.36%
CYP2C8 inhibition	-	0.9441	94.41%
CYP inhibitory promiscuity	-	0.8399	83.99%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4948	49.48%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.4931	49.31%
Skin irritation	+	0.5495	54.95%
Skin corrosion	-	0.9340	93.40%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7038	70.38%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5665	56.65%
skin sensitisation	-	0.6197	61.97%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.6365	63.65%
Acute Oral Toxicity (c)	I	0.4196	41.96%
Estrogen receptor binding	-	0.6782	67.82%
Androgen receptor binding	+	0.6166	61.66%
Thyroid receptor binding	-	0.5733	57.33%
Glucocorticoid receptor binding	-	0.6215	62.15%
Aromatase binding	-	0.6804	68.04%
PPAR gamma	-	0.5766	57.66%
Honey bee toxicity	-	0.8660	86.60%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9788	97.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.14%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.95%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.86%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.83%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.14%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.78%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.83%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.68%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.92%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684387
• LOTUS: LTS0220737
• wikiData: Q105185192