[(3R,3aS,5aS,5bR,8S,9aR,10R,10aS,10bS)-10-formyl-9a-hydroxy-3a,5b-dimethyl-3-[(Z)-6-methylhept-2-en-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: 84e42688-3188-46b4-8635-4c2ab3028cf5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(3R,3aS,5aS,5bR,8S,9aR,10R,10aS,10bS)-10-formyl-9a-hydroxy-3a,5b-dimethyl-3-[(Z)-6-methylhept-2-en-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/C29H46O4/c1-18(2)8-7-9-19(3)22-10-11-23-26-24(13-14-27(22,23)5)28(6)15-12-21(33-20(4)31)16-29(28,32)25(26)17-30/h9,17-18,21-26,32H,7-8,10-16H2,1-6H3/b19-9-/t21-,22+,23-,24-,25+,26-,27+,28+,29+/m0/s1
• InChI Key: RQCLRMSTYGDMJY-YCHFQDFJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₆O₄
• Molecular Weight: 458.70 g/mol
• Exact Mass: 458.33960994 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 6.11
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	-	0.5268	52.68%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8476	84.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8367	83.67%
OATP1B3 inhibitior	-	0.3372	33.72%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7282	72.82%
BSEP inhibitior	+	0.9877	98.77%
P-glycoprotein inhibitior	+	0.6137	61.37%
P-glycoprotein substrate	-	0.5306	53.06%
CYP3A4 substrate	+	0.7394	73.94%
CYP2C9 substrate	-	0.7922	79.22%
CYP2D6 substrate	-	0.8720	87.20%
CYP3A4 inhibition	-	0.7927	79.27%
CYP2C9 inhibition	-	0.7953	79.53%
CYP2C19 inhibition	-	0.8180	81.80%
CYP2D6 inhibition	-	0.9671	96.71%
CYP1A2 inhibition	-	0.8768	87.68%
CYP2C8 inhibition	-	0.5889	58.89%
CYP inhibitory promiscuity	-	0.8793	87.93%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6477	64.77%
Eye corrosion	-	0.9946	99.46%
Eye irritation	-	0.9430	94.30%
Skin irritation	+	0.6869	68.69%
Skin corrosion	-	0.9540	95.40%
Ames mutagenesis	-	0.6383	63.83%
Human Ether-a-go-go-Related Gene inhibition	+	0.6718	67.18%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.6123	61.23%
skin sensitisation	-	0.7482	74.82%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8077	80.77%
Acute Oral Toxicity (c)	I	0.7004	70.04%
Estrogen receptor binding	+	0.8146	81.46%
Androgen receptor binding	+	0.6888	68.88%
Thyroid receptor binding	+	0.5683	56.83%
Glucocorticoid receptor binding	+	0.7675	76.75%
Aromatase binding	+	0.5509	55.09%
PPAR gamma	+	0.5748	57.48%
Honey bee toxicity	-	0.7652	76.52%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5255	52.55%
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	98.46%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.96%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.27%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	94.85%	95.93%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	93.39%	95.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.83%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.41%	96.47%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	90.34%	97.47%
CHEMBL340	P08684	Cytochrome P450 3A4	90.33%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.91%	96.38%
CHEMBL2581	P07339	Cathepsin D	89.54%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.91%	93.04%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.35%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.21%	96.61%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.69%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	87.57%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.48%	97.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.95%	98.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.60%	82.69%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.66%	89.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.58%	100.00%
CHEMBL4302	P08183	P-glycoprotein 1	85.20%	92.98%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.22%	94.33%
CHEMBL2179	P04062	Beta-glucocerebrosidase	84.06%	85.31%
CHEMBL5028	O14672	ADAM10	83.29%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.26%	92.62%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.62%	99.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.98%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.82%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.94%	93.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.51%	90.08%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.09%	98.33%
CHEMBL1871	P10275	Androgen Receptor	80.08%	96.43%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.07%	97.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.01%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162897929
• LOTUS: LTS0093483
• wikiData: Q105243225