5,5,9-Trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carbaldehyde

Details

• Internal ID: b8ea900a-f7fa-4b12-a862-28306aafc2f4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: 5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carbaldehyde
• SMILES (Canonical): CC1(C2CCC34CC(CCC3C2(CCC1=O)C)C(=C4)C=O)C
• SMILES (Isomeric): CC1(C2CCC34CC(CCC3C2(CCC1=O)C)C(=C4)C=O)C
• InChI: InChI=1S/C20H28O2/c1-18(2)15-6-9-20-10-13(14(11-20)12-21)4-5-16(20)19(15,3)8-7-17(18)22/h11-13,15-16H,4-10H2,1-3H3
• InChI Key: KTTWFPGCPBDNGC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₂
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.208930132 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.33
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.8106	81.06%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6848	68.48%
OATP2B1 inhibitior	-	0.8634	86.34%
OATP1B1 inhibitior	+	0.8864	88.64%
OATP1B3 inhibitior	+	0.9545	95.45%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	+	0.6231	62.31%
P-glycoprotein inhibitior	-	0.5933	59.33%
P-glycoprotein substrate	-	0.7689	76.89%
CYP3A4 substrate	+	0.5714	57.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8459	84.59%
CYP3A4 inhibition	-	0.8671	86.71%
CYP2C9 inhibition	-	0.8409	84.09%
CYP2C19 inhibition	-	0.6068	60.68%
CYP2D6 inhibition	-	0.9540	95.40%
CYP1A2 inhibition	-	0.8796	87.96%
CYP2C8 inhibition	-	0.7502	75.02%
CYP inhibitory promiscuity	-	0.8000	80.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5116	51.16%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9329	93.29%
Skin irritation	+	0.5739	57.39%
Skin corrosion	-	0.9662	96.62%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4081	40.81%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6823	68.23%
skin sensitisation	+	0.7505	75.05%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5174	51.74%
Acute Oral Toxicity (c)	III	0.6770	67.70%
Estrogen receptor binding	+	0.8363	83.63%
Androgen receptor binding	-	0.5272	52.72%
Thyroid receptor binding	+	0.6890	68.90%
Glucocorticoid receptor binding	+	0.7402	74.02%
Aromatase binding	+	0.5308	53.08%
PPAR gamma	+	0.5616	56.16%
Honey bee toxicity	-	0.8034	80.34%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9934	99.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.31%	93.40%
CHEMBL1937	Q92769	Histone deacetylase 2	88.90%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.34%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.08%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.68%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.14%	96.09%
CHEMBL259	P32245	Melanocortin receptor 4	85.26%	95.38%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.18%	85.30%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.08%	97.09%
CHEMBL2581	P07339	Cathepsin D	84.14%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.43%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.19%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.80%	95.89%

Plants that contains it

• Callicarpa furfuracea

Cross-Links

• PubChem: 162914988
• LOTUS: LTS0111090
• wikiData: Q105145968