(6,7-Dihydroxy-5-methylidene-8-propan-2-ylcyclodecen-1-yl)methyl acetate

Details

• Internal ID: 4803eff6-e0b1-48bb-8958-17f48948362c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (6,7-dihydroxy-5-methylidene-8-propan-2-ylcyclodecen-1-yl)methyl acetate
• SMILES (Canonical): CC(C)C1CCC(=CCCC(=C)C(C1O)O)COC(=O)C
• SMILES (Isomeric): CC(C)C1CCC(=CCCC(=C)C(C1O)O)COC(=O)C
• InChI: InChI=1S/C17H28O4/c1-11(2)15-9-8-14(10-21-13(4)18)7-5-6-12(3)16(19)17(15)20/h7,11,15-17,19-20H,3,5-6,8-10H2,1-2,4H3
• InChI Key: YZNCRQUUJRSIQX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₄
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.19875937 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9525	95.25%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8997	89.97%
OATP2B1 inhibitior	-	0.8552	85.52%
OATP1B1 inhibitior	+	0.9318	93.18%
OATP1B3 inhibitior	+	0.9128	91.28%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.6643	66.43%
P-glycoprotein inhibitior	-	0.8550	85.50%
P-glycoprotein substrate	-	0.8366	83.66%
CYP3A4 substrate	+	0.5425	54.25%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8631	86.31%
CYP3A4 inhibition	-	0.7482	74.82%
CYP2C9 inhibition	-	0.6588	65.88%
CYP2C19 inhibition	-	0.7086	70.86%
CYP2D6 inhibition	-	0.7971	79.71%
CYP1A2 inhibition	-	0.5593	55.93%
CYP2C8 inhibition	-	0.8307	83.07%
CYP inhibitory promiscuity	-	0.8628	86.28%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.7396	73.96%
Eye corrosion	-	0.9792	97.92%
Eye irritation	-	0.8387	83.87%
Skin irritation	-	0.7135	71.35%
Skin corrosion	-	0.9691	96.91%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4810	48.10%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.6531	65.31%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.5170	51.70%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.5601	56.01%
Acute Oral Toxicity (c)	III	0.6216	62.16%
Estrogen receptor binding	-	0.7002	70.02%
Androgen receptor binding	-	0.6292	62.92%
Thyroid receptor binding	-	0.6685	66.85%
Glucocorticoid receptor binding	+	0.6077	60.77%
Aromatase binding	-	0.7479	74.79%
PPAR gamma	-	0.6192	61.92%
Honey bee toxicity	-	0.8596	85.96%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7255	72.55%
Fish aquatic toxicity	+	0.9951	99.51%

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	98.06%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.77%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.63%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.13%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.85%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.40%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.89%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.66%	95.89%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.62%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.56%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.29%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.62%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.86%	94.33%

Plants that contains it

• Chrysanthemum indicum

Cross-Links

• PubChem: 85232137
• LOTUS: LTS0222184
• wikiData: Q105369349