(1R,4R,5R,9S,10S,13R,15S)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde

Details

• Internal ID: 631a0520-d0fc-4663-bc22-d6354a077b25
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1R,4R,5R,9S,10S,13R,15S)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
• InChI: InChI=1S/C20H30O2/c1-13-14-5-6-16-19(3)9-4-8-18(2,12-21)15(19)7-10-20(16,11-14)17(13)22/h12,14-17,22H,1,4-11H2,2-3H3/t14-,15+,16+,17+,18+,19-,20-/m1/s1
• InChI Key: UGPWQPGNYXBMQZ-WLWSEXLFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.13
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7172	71.72%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6292	62.92%
OATP2B1 inhibitior	-	0.8626	86.26%
OATP1B1 inhibitior	+	0.8998	89.98%
OATP1B3 inhibitior	+	0.8707	87.07%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.7250	72.50%
BSEP inhibitior	+	0.6702	67.02%
P-glycoprotein inhibitior	-	0.8457	84.57%
P-glycoprotein substrate	-	0.8122	81.22%
CYP3A4 substrate	+	0.6072	60.72%
CYP2C9 substrate	-	0.6150	61.50%
CYP2D6 substrate	-	0.7247	72.47%
CYP3A4 inhibition	-	0.7543	75.43%
CYP2C9 inhibition	-	0.8004	80.04%
CYP2C19 inhibition	-	0.6225	62.25%
CYP2D6 inhibition	-	0.9252	92.52%
CYP1A2 inhibition	-	0.6437	64.37%
CYP2C8 inhibition	-	0.7396	73.96%
CYP inhibitory promiscuity	-	0.8017	80.17%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4817	48.17%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.8626	86.26%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9558	95.58%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6533	65.33%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6051	60.51%
skin sensitisation	+	0.5401	54.01%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.6072	60.72%
Acute Oral Toxicity (c)	III	0.6781	67.81%
Estrogen receptor binding	+	0.8559	85.59%
Androgen receptor binding	+	0.5481	54.81%
Thyroid receptor binding	+	0.7148	71.48%
Glucocorticoid receptor binding	+	0.8595	85.95%
Aromatase binding	+	0.6802	68.02%
PPAR gamma	-	0.5143	51.43%
Honey bee toxicity	-	0.8768	87.68%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	91.07%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.61%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.42%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.16%	95.50%
CHEMBL2581	P07339	Cathepsin D	88.12%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.89%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.84%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.41%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.59%	97.25%
CHEMBL1977	P11473	Vitamin D receptor	83.09%	99.43%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.73%	96.38%
CHEMBL3012	Q13946	Phosphodiesterase 7A	81.26%	99.29%
CHEMBL1937	Q92769	Histone deacetylase 2	80.86%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.29%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163002365
• LOTUS: LTS0036747
• wikiData: Q105272500