(1R,2S,3S,6Z)-6-methyl-10-methylidene-3-propan-2-ylcyclodec-6-ene-1,2-diol

Details

• Internal ID: 322f0d96-534d-400f-8eea-f17bdef7a833
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (1R,2S,3S,6Z)-6-methyl-10-methylidene-3-propan-2-ylcyclodec-6-ene-1,2-diol
• InChI: InChI=1S/C15H26O2/c1-10(2)13-9-8-11(3)6-5-7-12(4)14(16)15(13)17/h6,10,13-17H,4-5,7-9H2,1-3H3/b11-6-/t13-,14+,15-/m0/s1
• InChI Key: NWWKYVMTWNUWHC-PLLJJKRKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.06
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9875	98.75%
Caco-2	+	0.6163	61.63%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5794	57.94%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.9626	96.26%
OATP1B3 inhibitior	+	0.9280	92.80%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8204	82.04%
P-glycoprotein inhibitior	-	0.9152	91.52%
P-glycoprotein substrate	-	0.9074	90.74%
CYP3A4 substrate	-	0.5705	57.05%
CYP2C9 substrate	-	0.8066	80.66%
CYP2D6 substrate	-	0.7282	72.82%
CYP3A4 inhibition	-	0.7420	74.20%
CYP2C9 inhibition	-	0.7240	72.40%
CYP2C19 inhibition	-	0.6798	67.98%
CYP2D6 inhibition	-	0.8764	87.64%
CYP1A2 inhibition	-	0.6157	61.57%
CYP2C8 inhibition	-	0.9163	91.63%
CYP inhibitory promiscuity	-	0.7923	79.23%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6453	64.53%
Eye corrosion	-	0.9280	92.80%
Eye irritation	-	0.8778	87.78%
Skin irritation	-	0.5138	51.38%
Skin corrosion	-	0.9142	91.42%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4783	47.83%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	+	0.6434	64.34%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.5941	59.41%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6715	67.15%
Acute Oral Toxicity (c)	III	0.6599	65.99%
Estrogen receptor binding	-	0.8818	88.18%
Androgen receptor binding	-	0.6579	65.79%
Thyroid receptor binding	-	0.5880	58.80%
Glucocorticoid receptor binding	-	0.5725	57.25%
Aromatase binding	-	0.8381	83.81%
PPAR gamma	-	0.7469	74.69%
Honey bee toxicity	-	0.9413	94.13%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9907	99.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.38%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.66%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.35%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.96%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.12%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.46%	100.00%
CHEMBL1871	P10275	Androgen Receptor	85.34%	96.43%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.20%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.50%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.89%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.27%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.09%	93.56%

Plants that contains it

• Cleome droserifolia

Cross-Links

• PubChem: 162979538
• LOTUS: LTS0147334
• wikiData: Q105186839