7-Methyl-3-methylidene-10-propan-2-ylcyclodec-8-ene-1,4,7-triol

Details

• Internal ID: 8b07d2d2-e39e-4d21-9554-1b810ce6d421
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: 7-methyl-3-methylidene-10-propan-2-ylcyclodec-8-ene-1,4,7-triol
• SMILES (Canonical): CC(C)C1C=CC(CCC(C(=C)CC1O)O)(C)O
• SMILES (Isomeric): CC(C)C1C=CC(CCC(C(=C)CC1O)O)(C)O
• InChI: InChI=1S/C15H26O3/c1-10(2)12-5-7-15(4,18)8-6-13(16)11(3)9-14(12)17/h5,7,10,12-14,16-18H,3,6,8-9H2,1-2,4H3
• InChI Key: WAIRMEAHTUHLRW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.5822	58.22%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6249	62.49%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.8976	89.76%
OATP1B3 inhibitior	+	0.9219	92.19%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9343	93.43%
P-glycoprotein inhibitior	-	0.9453	94.53%
P-glycoprotein substrate	-	0.8124	81.24%
CYP3A4 substrate	+	0.5458	54.58%
CYP2C9 substrate	-	0.7880	78.80%
CYP2D6 substrate	-	0.7641	76.41%
CYP3A4 inhibition	-	0.7096	70.96%
CYP2C9 inhibition	-	0.8762	87.62%
CYP2C19 inhibition	-	0.8750	87.50%
CYP2D6 inhibition	-	0.9425	94.25%
CYP1A2 inhibition	-	0.8385	83.85%
CYP2C8 inhibition	-	0.9433	94.33%
CYP inhibitory promiscuity	-	0.8996	89.96%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8128	81.28%
Carcinogenicity (trinary)	Non-required	0.6346	63.46%
Eye corrosion	-	0.9710	97.10%
Eye irritation	-	0.9254	92.54%
Skin irritation	+	0.5262	52.62%
Skin corrosion	-	0.9641	96.41%
Ames mutagenesis	-	0.7270	72.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6326	63.26%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5670	56.70%
skin sensitisation	+	0.6958	69.58%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.5813	58.13%
Acute Oral Toxicity (c)	I	0.4069	40.69%
Estrogen receptor binding	-	0.6992	69.92%
Androgen receptor binding	-	0.7432	74.32%
Thyroid receptor binding	+	0.6572	65.72%
Glucocorticoid receptor binding	+	0.7503	75.03%
Aromatase binding	-	0.7030	70.30%
PPAR gamma	-	0.6788	67.88%
Honey bee toxicity	-	0.9322	93.22%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9783	97.83%

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	95.25%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.41%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.48%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	91.94%	90.17%
CHEMBL2581	P07339	Cathepsin D	91.50%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.99%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.68%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	89.11%	94.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.43%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.43%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.99%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.72%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.77%	95.56%

Plants that contains it

• Santolina chamaecyparissus

Cross-Links

• PubChem: 163016715
• LOTUS: LTS0168021
• wikiData: Q105300246