(2S,3aS,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-ol

Details

• Internal ID: 58c441dd-bb7f-4972-8944-5e9f4140b3f9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (2S,3aS,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-ol
• InChI: InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-16H,3-4,6-8H2,1-2H3/b10-5-,11-9+/t13-,14-,15-/m0/s1
• InChI Key: XOQBPGQAAARDLU-YHLRNQGXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 3.34
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9904	99.04%
Caco-2	+	0.7958	79.58%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.3882	38.82%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9442	94.42%
OATP1B3 inhibitior	+	0.9166	91.66%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9256	92.56%
P-glycoprotein inhibitior	-	0.9034	90.34%
P-glycoprotein substrate	-	0.9241	92.41%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.7777	77.77%
CYP3A4 inhibition	-	0.6764	67.64%
CYP2C9 inhibition	-	0.8831	88.31%
CYP2C19 inhibition	-	0.6463	64.63%
CYP2D6 inhibition	-	0.9170	91.70%
CYP1A2 inhibition	+	0.8166	81.66%
CYP2C8 inhibition	-	0.7128	71.28%
CYP inhibitory promiscuity	-	0.7702	77.02%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5368	53.68%
Eye corrosion	-	0.9183	91.83%
Eye irritation	-	0.9072	90.72%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9306	93.06%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5784	57.84%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	+	0.5150	51.50%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.5812	58.12%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.4850	48.50%
Acute Oral Toxicity (c)	III	0.6054	60.54%
Estrogen receptor binding	-	0.8020	80.20%
Androgen receptor binding	-	0.5724	57.24%
Thyroid receptor binding	-	0.5440	54.40%
Glucocorticoid receptor binding	+	0.5631	56.31%
Aromatase binding	-	0.7008	70.08%
PPAR gamma	-	0.5158	51.58%
Honey bee toxicity	-	0.9333	93.33%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9870	98.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.80%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.43%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	86.85%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.39%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.89%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.50%	97.25%
CHEMBL1871	P10275	Androgen Receptor	84.04%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.04%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.69%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.34%	89.00%
CHEMBL2581	P07339	Cathepsin D	80.44%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	80.23%	94.73%

Plants that contains it

• Magnolia virginiana

Cross-Links

• PubChem: 162981569
• LOTUS: LTS0101430
• wikiData: Q105337866