(1-Ethylidene-6-hydroxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl) 3-methylpent-2-enoate

Details

• Internal ID: 7c6fd13c-66d1-4ee0-bc09-0ed2538e8737
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1-ethylidene-6-hydroxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl) 3-methylpent-2-enoate
• InChI: InChI=1S/C21H30O4/c1-7-12(5)9-17(23)25-21-13(6)15-10-16(22)14(8-2)19(15)18(11(3)4)20(21)24/h8-9,11,15,18-21,24H,6-7,10H2,1-5H3
• InChI Key: NAEOGFTTYXQXPR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₄
• Molecular Weight: 346.50 g/mol
• Exact Mass: 346.21440943 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.61
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.4928	49.28%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6935	69.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8887	88.87%
OATP1B3 inhibitior	+	0.9135	91.35%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7059	70.59%
P-glycoprotein inhibitior	-	0.5459	54.59%
P-glycoprotein substrate	+	0.6685	66.85%
CYP3A4 substrate	+	0.5933	59.33%
CYP2C9 substrate	-	0.7791	77.91%
CYP2D6 substrate	-	0.8952	89.52%
CYP3A4 inhibition	-	0.6781	67.81%
CYP2C9 inhibition	-	0.7582	75.82%
CYP2C19 inhibition	-	0.8319	83.19%
CYP2D6 inhibition	-	0.9033	90.33%
CYP1A2 inhibition	-	0.8718	87.18%
CYP2C8 inhibition	-	0.7556	75.56%
CYP inhibitory promiscuity	-	0.8413	84.13%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8843	88.43%
Carcinogenicity (trinary)	Non-required	0.5761	57.61%
Eye corrosion	-	0.9790	97.90%
Eye irritation	-	0.9017	90.17%
Skin irritation	-	0.6903	69.03%
Skin corrosion	-	0.9610	96.10%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5697	56.97%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	+	0.5850	58.50%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5637	56.37%
Acute Oral Toxicity (c)	III	0.5509	55.09%
Estrogen receptor binding	-	0.5465	54.65%
Androgen receptor binding	+	0.5205	52.05%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5560	55.60%
Aromatase binding	-	0.6400	64.00%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.7184	71.84%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9914	99.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.52%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.51%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.78%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.47%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.15%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	88.39%	83.82%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.00%	89.34%
CHEMBL340	P08684	Cytochrome P450 3A4	85.29%	91.19%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.01%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.00%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.84%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.23%	96.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.89%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	80.81%	94.75%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.03%	95.71%

Plants that contains it

• Acrisione denticulata

Cross-Links

• PubChem: 162995128
• LOTUS: LTS0009530
• wikiData: Q105176197