[(1R,3aR,3bR,4R,10aS,10bR,12aR)-4-acetyloxy-1-[(Z)-6-hydroxy-6-methylhept-2-en-2-yl]-3a,3b,6,6-tetramethyl-8-oxo-1,2,3,4,9,10,10b,11,12,12a-decahydroindeno[5,4-g][2]benzoxepin-10a-yl]methyl acetate

Details

• Internal ID: 8babc7f9-14cf-4840-b4f7-45835fe5380c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [(1R,3aR,3bR,4R,10aS,10bR,12aR)-4-acetyloxy-1-[(Z)-6-hydroxy-6-methylhept-2-en-2-yl]-3a,3b,6,6-tetramethyl-8-oxo-1,2,3,4,9,10,10b,11,12,12a-decahydroindeno[5,4-g][2]benzoxepin-10a-yl]methyl acetate
• InChI: InChI=1S/C34H52O7/c1-21(11-10-16-30(4,5)38)24-14-17-32(8)25(24)12-13-26-33(32,9)28(40-23(3)36)19-27-31(6,7)41-29(37)15-18-34(26,27)20-39-22(2)35/h11,19,24-26,28,38H,10,12-18,20H2,1-9H3/b21-11-/t24-,25+,26-,28+,32+,33-,34-/m0/s1
• InChI Key: YCLLXMHNUCXRQO-KXXNKQMISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₂O₇
• Molecular Weight: 572.80 g/mol
• Exact Mass: 572.37130399 g/mol
• Topological Polar Surface Area (TPSA): 99.10 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 6.47
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	-	0.7293	72.93%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8643	86.43%
OATP2B1 inhibitior	-	0.7203	72.03%
OATP1B1 inhibitior	+	0.7970	79.70%
OATP1B3 inhibitior	+	0.9104	91.04%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5923	59.23%
BSEP inhibitior	+	0.9882	98.82%
P-glycoprotein inhibitior	+	0.8216	82.16%
P-glycoprotein substrate	-	0.5765	57.65%
CYP3A4 substrate	+	0.7138	71.38%
CYP2C9 substrate	-	0.8156	81.56%
CYP2D6 substrate	-	0.8774	87.74%
CYP3A4 inhibition	-	0.7200	72.00%
CYP2C9 inhibition	-	0.6021	60.21%
CYP2C19 inhibition	-	0.9150	91.50%
CYP2D6 inhibition	-	0.9489	94.89%
CYP1A2 inhibition	-	0.8609	86.09%
CYP2C8 inhibition	+	0.7629	76.29%
CYP inhibitory promiscuity	-	0.8951	89.51%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6790	67.90%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.9103	91.03%
Skin irritation	-	0.5268	52.68%
Skin corrosion	-	0.9507	95.07%
Ames mutagenesis	-	0.5919	59.19%
Human Ether-a-go-go-Related Gene inhibition	+	0.6863	68.63%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.6651	66.51%
skin sensitisation	-	0.8227	82.27%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6587	65.87%
Acute Oral Toxicity (c)	III	0.5956	59.56%
Estrogen receptor binding	+	0.7733	77.33%
Androgen receptor binding	+	0.7523	75.23%
Thyroid receptor binding	+	0.5696	56.96%
Glucocorticoid receptor binding	+	0.8275	82.75%
Aromatase binding	+	0.7486	74.86%
PPAR gamma	+	0.6841	68.41%
Honey bee toxicity	-	0.7006	70.06%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9952	99.52%

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	98.91%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.36%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.53%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.87%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.06%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.88%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.93%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.44%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.15%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	86.40%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	85.87%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.19%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.52%	94.45%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.44%	95.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.40%	99.17%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.19%	89.67%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.90%	94.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.88%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.78%	92.62%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.04%	94.33%
CHEMBL5028	O14672	ADAM10	81.86%	97.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.68%	92.94%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.80%	90.08%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.17%	93.04%

Plants that contains it

• Cleome droserifolia

Cross-Links

• PubChem: 163039067
• LOTUS: LTS0264972
• wikiData: Q105346351