3a,5a-Dimethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,9,10,10a,10b-decahydrocyclohepta[e]indene-8-carboxylic acid

Details

• Internal ID: 4235582e-58eb-4dd9-93f2-453f1e49f3ac
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 3a,5a-dimethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,9,10,10a,10b-decahydrocyclohepta[e]indene-8-carboxylic acid
• InChI: InChI=1S/C20H30O2/c1-13(2)15-8-10-20(4)12-11-19(3)9-7-14(18(21)22)5-6-16(19)17(15)20/h7,15-17H,1,5-6,8-12H2,2-4H3,(H,21,22)
• InChI Key: PFAVBDISXGWGPS-UHFFFAOYSA-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: 6.20
• Atomic LogP (AlogP): 5.21
• H-Bond Acceptor: 1
• 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	+	0.9950	99.50%
Caco-2	+	0.8720	87.20%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.3852	38.52%
OATP2B1 inhibitior	-	0.8636	86.36%
OATP1B1 inhibitior	+	0.9256	92.56%
OATP1B3 inhibitior	-	0.2884	28.84%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.6562	65.62%
P-glycoprotein inhibitior	-	0.6959	69.59%
P-glycoprotein substrate	-	0.8794	87.94%
CYP3A4 substrate	+	0.5321	53.21%
CYP2C9 substrate	-	0.7829	78.29%
CYP2D6 substrate	-	0.9180	91.80%
CYP3A4 inhibition	-	0.8352	83.52%
CYP2C9 inhibition	+	0.6034	60.34%
CYP2C19 inhibition	-	0.5330	53.30%
CYP2D6 inhibition	-	0.9241	92.41%
CYP1A2 inhibition	-	0.6662	66.62%
CYP2C8 inhibition	-	0.6980	69.80%
CYP inhibitory promiscuity	-	0.9197	91.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5885	58.85%
Eye corrosion	-	0.9575	95.75%
Eye irritation	-	0.6683	66.83%
Skin irritation	+	0.5153	51.53%
Skin corrosion	-	0.9789	97.89%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7193	71.93%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5338	53.38%
skin sensitisation	+	0.6999	69.99%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7668	76.68%
Estrogen receptor binding	+	0.7186	71.86%
Androgen receptor binding	+	0.6377	63.77%
Thyroid receptor binding	+	0.7333	73.33%
Glucocorticoid receptor binding	+	0.8360	83.60%
Aromatase binding	+	0.7339	73.39%
PPAR gamma	-	0.6004	60.04%
Honey bee toxicity	-	0.8551	85.51%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.88%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.13%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.32%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.48%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.92%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.10%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.85%	93.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.51%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.13%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.86%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	80.59%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.24%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75241218
• LOTUS: LTS0074347
• wikiData: Q104194564