(1R,4R,9R,10S,12S,13R)-13-hydroxy-5,5,9-trimethyl-15-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione

Details

• Internal ID: a9c5e914-8be5-4608-961d-0fa45abfc563
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: (1R,4R,9R,10S,12S,13R)-13-hydroxy-5,5,9-trimethyl-15-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione
• InChI: InChI=1S/C20H28O3/c1-11-9-12-10-14-19(4)7-6-15(21)18(2,3)13(19)5-8-20(11,14)17(23)16(12)22/h12-14,16,22H,1,5-10H2,2-4H3/t12-,13+,14+,16-,19-,20+/m1/s1
• InChI Key: PPADTIAGTXMJLY-GTZPGNQGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.30
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	-	0.5136	51.36%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8660	86.60%
OATP2B1 inhibitior	-	0.8611	86.11%
OATP1B1 inhibitior	+	0.8901	89.01%
OATP1B3 inhibitior	+	0.8237	82.37%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.7346	73.46%
P-glycoprotein inhibitior	-	0.7329	73.29%
P-glycoprotein substrate	-	0.8218	82.18%
CYP3A4 substrate	+	0.6181	61.81%
CYP2C9 substrate	-	0.6551	65.51%
CYP2D6 substrate	-	0.7835	78.35%
CYP3A4 inhibition	-	0.6218	62.18%
CYP2C9 inhibition	-	0.8389	83.89%
CYP2C19 inhibition	-	0.7321	73.21%
CYP2D6 inhibition	-	0.9400	94.00%
CYP1A2 inhibition	-	0.8783	87.83%
CYP2C8 inhibition	-	0.7731	77.31%
CYP inhibitory promiscuity	-	0.9164	91.64%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6054	60.54%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.8648	86.48%
Skin irritation	+	0.5761	57.61%
Skin corrosion	-	0.9507	95.07%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7289	72.89%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5676	56.76%
skin sensitisation	+	0.5581	55.81%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.4919	49.19%
Acute Oral Toxicity (c)	III	0.7202	72.02%
Estrogen receptor binding	+	0.8268	82.68%
Androgen receptor binding	+	0.6491	64.91%
Thyroid receptor binding	+	0.6262	62.62%
Glucocorticoid receptor binding	+	0.8280	82.80%
Aromatase binding	+	0.5431	54.31%
PPAR gamma	+	0.5319	53.19%
Honey bee toxicity	-	0.7406	74.06%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9972	99.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.74%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.49%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.21%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	84.61%	97.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.92%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	83.71%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.52%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.88%	82.69%
CHEMBL2581	P07339	Cathepsin D	81.49%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.11%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.03%	93.03%

Plants that contains it

• Euphorbia neriifolia

Cross-Links

• PubChem: 162970271
• LOTUS: LTS0227594
• wikiData: Q105212783