5,9,14-Trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carbaldehyde

Details

• Internal ID: f2c9a1b1-f994-4232-8d58-e6dcaaa5db77
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: 5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carbaldehyde
• SMILES (Canonical): CC1=CC23CCC4C(CCCC4(C2CCC1C3)C)(C)C=O
• SMILES (Isomeric): CC1=CC23CCC4C(CCCC4(C2CCC1C3)C)(C)C=O
• InChI: InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h11,13,15-17H,4-10,12H2,1-3H3
• InChI Key: IXIINGQFXAAIPH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O
• Molecular Weight: 286.50 g/mol
• Exact Mass: 286.229665576 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.15
• H-Bond Acceptor: 1
• 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	+	0.9967	99.67%
Caco-2	+	0.7983	79.83%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.5679	56.79%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.8983	89.83%
OATP1B3 inhibitior	+	0.9371	93.71%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.6761	67.61%
P-glycoprotein inhibitior	-	0.7668	76.68%
P-glycoprotein substrate	-	0.7778	77.78%
CYP3A4 substrate	+	0.5919	59.19%
CYP2C9 substrate	-	0.7830	78.30%
CYP2D6 substrate	-	0.7325	73.25%
CYP3A4 inhibition	-	0.8564	85.64%
CYP2C9 inhibition	-	0.7126	71.26%
CYP2C19 inhibition	-	0.5829	58.29%
CYP2D6 inhibition	-	0.9294	92.94%
CYP1A2 inhibition	-	0.7823	78.23%
CYP2C8 inhibition	-	0.7304	73.04%
CYP inhibitory promiscuity	-	0.6532	65.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5057	50.57%
Eye corrosion	-	0.9547	95.47%
Eye irritation	-	0.8960	89.60%
Skin irritation	-	0.5454	54.54%
Skin corrosion	-	0.9756	97.56%
Ames mutagenesis	-	0.6770	67.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3998	39.98%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6176	61.76%
skin sensitisation	+	0.7912	79.12%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7380	73.80%
Acute Oral Toxicity (c)	III	0.8368	83.68%
Estrogen receptor binding	+	0.8509	85.09%
Androgen receptor binding	-	0.5701	57.01%
Thyroid receptor binding	+	0.7228	72.28%
Glucocorticoid receptor binding	+	0.7229	72.29%
Aromatase binding	+	0.5232	52.32%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8427	84.27%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9966	99.66%

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	93.20%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.67%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.59%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.84%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.92%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.78%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.86%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.83%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.43%	95.50%
CHEMBL2581	P07339	Cathepsin D	82.29%	98.95%
CHEMBL3012	Q13946	Phosphodiesterase 7A	82.15%	99.29%
CHEMBL4072	P07858	Cathepsin B	81.40%	93.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.23%	97.14%

Plants that contains it

• Espeletia weddelii

Cross-Links

• PubChem: 162936633
• LOTUS: LTS0210610
• wikiData: Q105122188