14-Hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carbaldehyde

Details

• Internal ID: 1d91efe8-9fa0-469d-9d4c-670bbdf4e605
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carbaldehyde
• InChI: InChI=1S/C20H30O3/c1-17(12-21)7-3-8-18(2)15(17)6-9-19-10-14(4-5-16(18)19)20(23,11-19)13-22/h5,12,14-15,22-23H,3-4,6-11,13H2,1-2H3
• InChI Key: UKSAKNWEBQKXTA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.24
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.7038	70.38%
Blood Brain Barrier	+	0.6243	62.43%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7617	76.17%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.8948	89.48%
OATP1B3 inhibitior	+	0.9732	97.32%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5547	55.47%
BSEP inhibitior	+	0.6852	68.52%
P-glycoprotein inhibitior	-	0.8705	87.05%
P-glycoprotein substrate	-	0.7807	78.07%
CYP3A4 substrate	+	0.6127	61.27%
CYP2C9 substrate	-	0.5791	57.91%
CYP2D6 substrate	-	0.7985	79.85%
CYP3A4 inhibition	-	0.9128	91.28%
CYP2C9 inhibition	-	0.7672	76.72%
CYP2C19 inhibition	-	0.8088	80.88%
CYP2D6 inhibition	-	0.9117	91.17%
CYP1A2 inhibition	-	0.8554	85.54%
CYP2C8 inhibition	-	0.6891	68.91%
CYP inhibitory promiscuity	-	0.9041	90.41%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6549	65.49%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9528	95.28%
Skin irritation	-	0.6146	61.46%
Skin corrosion	-	0.9569	95.69%
Ames mutagenesis	-	0.6670	66.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5861	58.61%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.6324	63.24%
skin sensitisation	-	0.8182	81.82%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.8646	86.46%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.6979	69.79%
Acute Oral Toxicity (c)	III	0.5904	59.04%
Estrogen receptor binding	+	0.7052	70.52%
Androgen receptor binding	+	0.6505	65.05%
Thyroid receptor binding	+	0.6586	65.86%
Glucocorticoid receptor binding	+	0.5899	58.99%
Aromatase binding	+	0.5847	58.47%
PPAR gamma	-	0.6136	61.36%
Honey bee toxicity	-	0.9220	92.20%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9642	96.42%

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	96.02%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.94%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.91%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.30%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.82%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.94%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.50%	97.25%
CHEMBL4208	P20618	Proteasome component C5	83.87%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.42%	94.45%

Plants that contains it

• Bruguiera gymnorhiza

Cross-Links

• PubChem: 72801773
• LOTUS: LTS0031875
• wikiData: Q105274852