[10-formyl-9a-hydroxy-3a,5b-dimethyl-3-(6-methyl-5-methylideneoctan-2-yl)-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate

Details

• Internal ID: b1ed9345-956f-4c3f-8b9a-3974789173c7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [10-formyl-9a-hydroxy-3a,5b-dimethyl-3-(6-methyl-5-methylideneoctan-2-yl)-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate
• InChI: InChI=1S/C31H50O4/c1-8-19(2)20(3)9-10-21(4)24-11-12-25-28-26(14-15-29(24,25)6)30(7)16-13-23(35-22(5)33)17-31(30,34)27(28)18-32/h18-19,21,23-28,34H,3,8-17H2,1-2,4-7H3
• InChI Key: YOFPPLFAPYVWHD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₄
• Molecular Weight: 486.70 g/mol
• Exact Mass: 486.37091007 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 8.40
• Atomic LogP (AlogP): 6.75
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	-	0.6965	69.65%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7049	70.49%
OATP2B1 inhibitior	-	0.5688	56.88%
OATP1B1 inhibitior	+	0.8405	84.05%
OATP1B3 inhibitior	+	0.8690	86.90%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9658	96.58%
P-glycoprotein inhibitior	+	0.6338	63.38%
P-glycoprotein substrate	+	0.5114	51.14%
CYP3A4 substrate	+	0.7363	73.63%
CYP2C9 substrate	-	0.7922	79.22%
CYP2D6 substrate	-	0.8720	87.20%
CYP3A4 inhibition	-	0.5987	59.87%
CYP2C9 inhibition	-	0.8580	85.80%
CYP2C19 inhibition	-	0.7912	79.12%
CYP2D6 inhibition	-	0.9515	95.15%
CYP1A2 inhibition	-	0.8897	88.97%
CYP2C8 inhibition	+	0.6063	60.63%
CYP inhibitory promiscuity	-	0.8567	85.67%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6376	63.76%
Eye corrosion	-	0.9938	99.38%
Eye irritation	-	0.9429	94.29%
Skin irritation	+	0.7204	72.04%
Skin corrosion	-	0.9394	93.94%
Ames mutagenesis	-	0.6954	69.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3949	39.49%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.6014	60.14%
skin sensitisation	-	0.8266	82.66%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.8446	84.46%
Acute Oral Toxicity (c)	I	0.3420	34.20%
Estrogen receptor binding	+	0.7152	71.52%
Androgen receptor binding	+	0.7439	74.39%
Thyroid receptor binding	-	0.5240	52.40%
Glucocorticoid receptor binding	+	0.6545	65.45%
Aromatase binding	+	0.5900	59.00%
PPAR gamma	+	0.6041	60.41%
Honey bee toxicity	-	0.6952	69.52%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5055	50.55%
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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.56%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.80%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.71%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.24%	82.69%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.67%	96.61%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	92.85%	95.71%
CHEMBL2581	P07339	Cathepsin D	92.62%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.43%	91.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	91.40%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.11%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.05%	96.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.51%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	89.28%	91.19%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	89.16%	97.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.45%	97.09%
CHEMBL236	P41143	Delta opioid receptor	87.94%	99.35%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.89%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.85%	89.50%
CHEMBL237	P41145	Kappa opioid receptor	87.21%	98.10%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.47%	94.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.31%	92.62%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.03%	97.50%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	84.98%	99.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.59%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.39%	93.56%
CHEMBL233	P35372	Mu opioid receptor	84.05%	97.93%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.54%	98.05%
CHEMBL3837	P07711	Cathepsin L	83.17%	96.61%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.37%	82.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.82%	89.05%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.64%	96.90%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.56%	96.38%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.49%	98.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.03%	93.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.84%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.75%	95.17%
CHEMBL1871	P10275	Androgen Receptor	80.69%	96.43%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.68%	99.18%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.52%	98.33%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.50%	94.78%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.09%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162897401
• LOTUS: LTS0002784
• wikiData: Q105351286