14-Hydroxy-5,14-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5,9-dicarbaldehyde

Details

• Internal ID: f961a16d-735a-441a-9f94-06b0f22bc39f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: 14-hydroxy-5,14-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5,9-dicarbaldehyde
• SMILES (Canonical): CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)(C)O)C=O)C=O
• SMILES (Isomeric): CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)(C)O)C=O)C=O
• InChI: InChI=1S/C20H30O3/c1-17(12-21)7-3-8-20(13-22)15(17)6-9-19-10-14(4-5-16(19)20)18(2,23)11-19/h12-16,23H,3-11H2,1-2H3
• InChI Key: AHHOXVSIDCTHSK-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): 54.40 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.53
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.6867	68.67%
Blood Brain Barrier	+	0.7580	75.80%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7504	75.04%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.9133	91.33%
OATP1B3 inhibitior	+	0.9684	96.84%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	+	0.8000	80.00%
BSEP inhibitior	-	0.5210	52.10%
P-glycoprotein inhibitior	-	0.8165	81.65%
P-glycoprotein substrate	-	0.7544	75.44%
CYP3A4 substrate	+	0.6295	62.95%
CYP2C9 substrate	+	0.6060	60.60%
CYP2D6 substrate	-	0.7521	75.21%
CYP3A4 inhibition	-	0.9038	90.38%
CYP2C9 inhibition	-	0.8300	83.00%
CYP2C19 inhibition	-	0.9044	90.44%
CYP2D6 inhibition	-	0.9631	96.31%
CYP1A2 inhibition	-	0.8988	89.88%
CYP2C8 inhibition	-	0.7285	72.85%
CYP inhibitory promiscuity	-	0.9826	98.26%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6028	60.28%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9248	92.48%
Skin irritation	+	0.5374	53.74%
Skin corrosion	-	0.8897	88.97%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4744	47.44%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6176	61.76%
skin sensitisation	-	0.7560	75.60%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8424	84.24%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5892	58.92%
Acute Oral Toxicity (c)	II	0.4536	45.36%
Estrogen receptor binding	+	0.8394	83.94%
Androgen receptor binding	+	0.5660	56.60%
Thyroid receptor binding	+	0.7244	72.44%
Glucocorticoid receptor binding	+	0.6518	65.18%
Aromatase binding	+	0.5577	55.77%
PPAR gamma	-	0.6254	62.54%
Honey bee toxicity	-	0.8623	86.23%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9587	95.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.04%	96.38%
CHEMBL284	P27487	Dipeptidyl peptidase IV	89.16%	95.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.48%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.22%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.31%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.84%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.30%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.16%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.59%	93.00%
CHEMBL3012	Q13946	Phosphodiesterase 7A	81.95%	99.29%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.62%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.71%	100.00%

Plants that contains it

• Ryparosa acuminata

Cross-Links

• PubChem: 162908253
• LOTUS: LTS0209663
• wikiData: Q104912233