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

Details

• Internal ID: 123b4b30-af99-47fe-a896-cd1c6e5185f0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1S,4S,5R,9S,10R,13R)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
• InChI: InChI=1S/C20H30O2/c1-14-11-19-9-5-15-17(2,13-21)7-4-8-18(15,3)16(19)6-10-20(14,22)12-19/h13,15-16,22H,1,4-12H2,2-3H3/t15-,16+,17+,18-,19+,20-/m1/s1
• InChI Key: FCBPGJGLXFXABE-UPQMVPBKSA-N
• Popularity: 1 reference 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: 3.70
• Atomic LogP (AlogP): 4.27
• 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	+	0.8832	88.32%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6139	61.39%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.8943	89.43%
OATP1B3 inhibitior	+	0.9143	91.43%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	+	0.7901	79.01%
BSEP inhibitior	-	0.5238	52.38%
P-glycoprotein inhibitior	-	0.8472	84.72%
P-glycoprotein substrate	-	0.8448	84.48%
CYP3A4 substrate	+	0.5774	57.74%
CYP2C9 substrate	+	0.6064	60.64%
CYP2D6 substrate	-	0.7704	77.04%
CYP3A4 inhibition	-	0.7958	79.58%
CYP2C9 inhibition	-	0.8930	89.30%
CYP2C19 inhibition	-	0.6587	65.87%
CYP2D6 inhibition	-	0.9468	94.68%
CYP1A2 inhibition	-	0.8219	82.19%
CYP2C8 inhibition	-	0.8583	85.83%
CYP inhibitory promiscuity	-	0.8949	89.49%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4708	47.08%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.7703	77.03%
Skin irritation	+	0.5741	57.41%
Skin corrosion	-	0.9513	95.13%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6868	68.68%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	+	0.4752	47.52%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	+	0.5235	52.35%
Acute Oral Toxicity (c)	III	0.7018	70.18%
Estrogen receptor binding	+	0.7876	78.76%
Androgen receptor binding	+	0.6439	64.39%
Thyroid receptor binding	+	0.7115	71.15%
Glucocorticoid receptor binding	+	0.7680	76.80%
Aromatase binding	+	0.6341	63.41%
PPAR gamma	-	0.5484	54.84%
Honey bee toxicity	-	0.9077	90.77%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9929	99.29%

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	93.51%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.53%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.51%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.13%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.04%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.89%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.58%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.39%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.12%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.58%	95.89%
CHEMBL3012	Q13946	Phosphodiesterase 7A	81.56%	99.29%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.85%	93.03%

Plants that contains it

• Bruguiera gymnorhiza

Cross-Links

• PubChem: 44584327
• NPASS: NPC164210