3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-10-carboxylic acid

Details

• Internal ID: 7d44f526-1e37-4e55-9a24-49fc7253613b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids
• IUPAC Name: 3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-10-carboxylic acid
• InChI: InChI=1S/C20H30O2/c1-14(2)17-11-13-20(4)12-10-15(3)6-5-7-16(19(21)22)8-9-18(17)20/h7,10,17-18H,1,5-6,8-9,11-13H2,2-4H3,(H,21,22)
• InChI Key: RSEPFMSDFDKJDO-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: 5.70
• Atomic LogP (AlogP): 5.52
• 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	+	0.9943	99.43%
Caco-2	+	0.8255	82.55%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Lysosomes	0.3935	39.35%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.9418	94.18%
OATP1B3 inhibitior	-	0.2814	28.14%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.6631	66.31%
P-glycoprotein inhibitior	-	0.7334	73.34%
P-glycoprotein substrate	-	0.8657	86.57%
CYP3A4 substrate	+	0.5509	55.09%
CYP2C9 substrate	-	0.7829	78.29%
CYP2D6 substrate	-	0.9180	91.80%
CYP3A4 inhibition	-	0.8433	84.33%
CYP2C9 inhibition	+	0.5635	56.35%
CYP2C19 inhibition	-	0.5678	56.78%
CYP2D6 inhibition	-	0.9333	93.33%
CYP1A2 inhibition	-	0.6329	63.29%
CYP2C8 inhibition	-	0.5790	57.90%
CYP inhibitory promiscuity	-	0.9355	93.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5742	57.42%
Eye corrosion	-	0.9115	91.15%
Eye irritation	-	0.7545	75.45%
Skin irritation	+	0.5440	54.40%
Skin corrosion	-	0.9786	97.86%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7502	75.02%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.7226	72.26%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6507	65.07%
Acute Oral Toxicity (c)	III	0.7613	76.13%
Estrogen receptor binding	-	0.6664	66.64%
Androgen receptor binding	+	0.5806	58.06%
Thyroid receptor binding	+	0.6540	65.40%
Glucocorticoid receptor binding	+	0.7277	72.77%
Aromatase binding	+	0.5755	57.55%
PPAR gamma	+	0.6985	69.85%
Honey bee toxicity	-	0.8631	86.31%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.9964	99.64%

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	95.14%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.65%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.47%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.05%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.34%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.67%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.60%	100.00%

Plants that contains it

• Trichilia trifolia

Cross-Links

• PubChem: 73195079
• LOTUS: LTS0024713
• wikiData: Q105244598