chlorantene G

Details

• Internal ID: bf74fff5-0f4d-4f9c-bb17-5d7800609818
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: (2R,4aR,8aS)-2-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydronaphthalen-1-one
• SMILES (Canonical): CC(C)C1(CCC2(CCCC(=C)C2C1=O)C)O
• SMILES (Isomeric): CC(C)[C@@]1(CC[C@]2(CCCC(=C)[C@@H]2C1=O)C)O
• InChI: InChI=1S/C15H24O2/c1-10(2)15(17)9-8-14(4)7-5-6-11(3)12(14)13(15)16/h10,12,17H,3,5-9H2,1-2,4H3/t12-,14-,15-/m1/s1
• InChI Key: CGBPJGAERNQIPQ-BPLDGKMQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.10
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL457445

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7024	70.24%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7172	71.72%
OATP2B1 inhibitior	-	0.8508	85.08%
OATP1B1 inhibitior	+	0.9189	91.89%
OATP1B3 inhibitior	+	0.9095	90.95%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.8854	88.54%
P-glycoprotein inhibitior	-	0.9287	92.87%
P-glycoprotein substrate	-	0.9252	92.52%
CYP3A4 substrate	+	0.5115	51.15%
CYP2C9 substrate	-	0.8375	83.75%
CYP2D6 substrate	-	0.8168	81.68%
CYP3A4 inhibition	-	0.6832	68.32%
CYP2C9 inhibition	-	0.8847	88.47%
CYP2C19 inhibition	-	0.7378	73.78%
CYP2D6 inhibition	-	0.9429	94.29%
CYP1A2 inhibition	-	0.8761	87.61%
CYP2C8 inhibition	-	0.9679	96.79%
CYP inhibitory promiscuity	-	0.9296	92.96%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5930	59.30%
Eye corrosion	-	0.9900	99.00%
Eye irritation	+	0.8481	84.81%
Skin irritation	+	0.5873	58.73%
Skin corrosion	-	0.9631	96.31%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7537	75.37%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.6596	65.96%
skin sensitisation	+	0.6477	64.77%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5781	57.81%
Acute Oral Toxicity (c)	III	0.6002	60.02%
Estrogen receptor binding	-	0.8110	81.10%
Androgen receptor binding	+	0.5231	52.31%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5474	54.74%
Aromatase binding	-	0.5975	59.75%
PPAR gamma	-	0.8415	84.15%
Honey bee toxicity	-	0.9010	90.10%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9901	99.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.56%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.87%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.58%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.12%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	88.95%	83.82%
CHEMBL1937	Q92769	Histone deacetylase 2	87.70%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.36%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.17%	96.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.31%	93.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.94%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.92%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.43%	82.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.76%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.11%	95.89%

Plants that contains it

• Chloranthus serratus

Cross-Links

• PubChem: 25147593
• LOTUS: LTS0214400
• wikiData: Q104957448