(9S)-6-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-2-methylidenecyclodecan-1-ol

Details

• Internal ID: 79a6fbb7-2e06-4d74-a054-27b6884f96e6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (9S)-6-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-2-methylidenecyclodecan-1-ol
• SMILES (Canonical): CC(C)(C1CCC(CCCC(=C)C(C1)O)CO)O
• SMILES (Isomeric): CC(C)([C@H]1CCC(CCCC(=C)C(C1)O)CO)O
• InChI: InChI=1S/C15H28O3/c1-11-5-4-6-12(10-16)7-8-13(9-14(11)17)15(2,3)18/h12-14,16-18H,1,4-10H2,2-3H3/t12?,13-,14?/m0/s1
• InChI Key: XLCNKKSFPBMHMK-MOKVOYLWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₃
• Molecular Weight: 256.38 g/mol
• Exact Mass: 256.20384475 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

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	-	0.5469	54.69%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7041	70.41%
OATP2B1 inhibitior	-	0.8513	85.13%
OATP1B1 inhibitior	+	0.9037	90.37%
OATP1B3 inhibitior	+	0.9658	96.58%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5454	54.54%
BSEP inhibitior	-	0.9337	93.37%
P-glycoprotein inhibitior	-	0.9260	92.60%
P-glycoprotein substrate	-	0.7783	77.83%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7949	79.49%
CYP2D6 substrate	-	0.7727	77.27%
CYP3A4 inhibition	-	0.7436	74.36%
CYP2C9 inhibition	-	0.8320	83.20%
CYP2C19 inhibition	-	0.8378	83.78%
CYP2D6 inhibition	-	0.8849	88.49%
CYP1A2 inhibition	-	0.8201	82.01%
CYP2C8 inhibition	-	0.6324	63.24%
CYP inhibitory promiscuity	-	0.8284	82.84%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8528	85.28%
Carcinogenicity (trinary)	Non-required	0.6962	69.62%
Eye corrosion	-	0.9729	97.29%
Eye irritation	-	0.6652	66.52%
Skin irritation	-	0.7135	71.35%
Skin corrosion	-	0.9545	95.45%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6141	61.41%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6136	61.36%
skin sensitisation	+	0.5143	51.43%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6319	63.19%
Acute Oral Toxicity (c)	III	0.7885	78.85%
Estrogen receptor binding	-	0.5781	57.81%
Androgen receptor binding	-	0.8544	85.44%
Thyroid receptor binding	+	0.5616	56.16%
Glucocorticoid receptor binding	+	0.6756	67.56%
Aromatase binding	-	0.6812	68.12%
PPAR gamma	-	0.7665	76.65%
Honey bee toxicity	-	0.9278	92.78%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9160	91.60%

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	97.43%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.62%	97.09%
CHEMBL1977	P11473	Vitamin D receptor	91.71%	99.43%
CHEMBL226	P30542	Adenosine A1 receptor	91.37%	95.93%
CHEMBL2581	P07339	Cathepsin D	90.43%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.26%	91.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.84%	93.04%
CHEMBL237	P41145	Kappa opioid receptor	87.66%	98.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.12%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.02%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.92%	92.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.77%	95.50%

Plants that contains it

• Trichilia claussenii

Cross-Links

• PubChem: 162820539
• LOTUS: LTS0018679
• wikiData: Q105329888