6-Acetyloxy-8-formyl-5a-methyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[g]indene-3a-carboxylic acid

Details

• Internal ID: b2c7bf24-0786-40a0-8fbb-387b745f0daf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 6-acetyloxy-8-formyl-5a-methyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[g]indene-3a-carboxylic acid
• InChI: InChI=1S/C22H28O5/c1-13(2)16-7-8-22(20(25)26)10-9-21(4)17(19(16)22)6-5-15(12-23)11-18(21)27-14(3)24/h5-6,12-13,18H,7-11H2,1-4H3,(H,25,26)
• InChI Key: HOSRLRWNDVYKNJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₅
• Molecular Weight: 372.50 g/mol
• Exact Mass: 372.19367399 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.99
• 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	+	0.9912	99.12%
Caco-2	+	0.6489	64.89%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8837	88.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8168	81.68%
OATP1B3 inhibitior	-	0.3716	37.16%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.6071	60.71%
BSEP inhibitior	+	0.5811	58.11%
P-glycoprotein inhibitior	-	0.6005	60.05%
P-glycoprotein substrate	-	0.6469	64.69%
CYP3A4 substrate	+	0.6235	62.35%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.9106	91.06%
CYP3A4 inhibition	-	0.8777	87.77%
CYP2C9 inhibition	-	0.6649	66.49%
CYP2C19 inhibition	-	0.8521	85.21%
CYP2D6 inhibition	-	0.9486	94.86%
CYP1A2 inhibition	-	0.5297	52.97%
CYP2C8 inhibition	+	0.5221	52.21%
CYP inhibitory promiscuity	-	0.9319	93.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6405	64.05%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.8820	88.20%
Skin irritation	+	0.6375	63.75%
Skin corrosion	-	0.9537	95.37%
Ames mutagenesis	-	0.7237	72.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.3593	35.93%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.5041	50.41%
skin sensitisation	-	0.6402	64.02%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5473	54.73%
Estrogen receptor binding	+	0.5397	53.97%
Androgen receptor binding	+	0.5375	53.75%
Thyroid receptor binding	+	0.6612	66.12%
Glucocorticoid receptor binding	+	0.8683	86.83%
Aromatase binding	-	0.5415	54.15%
PPAR gamma	+	0.7074	70.74%
Honey bee toxicity	-	0.7688	76.88%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6755	67.55%
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	98.09%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.90%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.62%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.22%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.82%	95.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	91.43%	94.08%
CHEMBL2581	P07339	Cathepsin D	89.74%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	88.29%	91.19%
CHEMBL5028	O14672	ADAM10	87.02%	97.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.13%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.10%	86.33%
CHEMBL1914	P06276	Butyrylcholinesterase	81.06%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85146869
• LOTUS: LTS0199136
• wikiData: Q104168064