(1R,2E,5R,10S)-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-diene-1,5-diol

Details

• Internal ID: 652abc46-0948-4c34-bef0-ed5f6132d571
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (1R,2E,5R,10S)-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-diene-1,5-diol
• InChI: InChI=1S/C15H26O2/c1-10(2)14-6-5-11(3)7-13(16)8-12(4)9-15(14)17/h7,9-10,13-17H,5-6,8H2,1-4H3/b11-7?,12-9+/t13-,14-,15-/m0/s1
• InChI Key: QNMWLBQJIVQIBA-MRZHLERZSA-N
• Popularity: 2 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: 2.30
• 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	+	0.9960	99.60%
Caco-2	+	0.8988	89.88%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5319	53.19%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.9344	93.44%
OATP1B3 inhibitior	+	0.9631	96.31%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8583	85.83%
P-glycoprotein inhibitior	-	0.9419	94.19%
P-glycoprotein substrate	-	0.8974	89.74%
CYP3A4 substrate	-	0.5793	57.93%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.7021	70.21%
CYP3A4 inhibition	-	0.8231	82.31%
CYP2C9 inhibition	-	0.8726	87.26%
CYP2C19 inhibition	-	0.8257	82.57%
CYP2D6 inhibition	-	0.9071	90.71%
CYP1A2 inhibition	-	0.6800	68.00%
CYP2C8 inhibition	-	0.9591	95.91%
CYP inhibitory promiscuity	-	0.7867	78.67%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8128	81.28%
Carcinogenicity (trinary)	Non-required	0.6437	64.37%
Eye corrosion	-	0.9402	94.02%
Eye irritation	-	0.7276	72.76%
Skin irritation	+	0.5571	55.71%
Skin corrosion	-	0.9133	91.33%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4082	40.82%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	+	0.7272	72.72%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5836	58.36%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.5730	57.30%
Acute Oral Toxicity (c)	III	0.6941	69.41%
Estrogen receptor binding	-	0.8564	85.64%
Androgen receptor binding	-	0.6483	64.83%
Thyroid receptor binding	-	0.5409	54.09%
Glucocorticoid receptor binding	-	0.6865	68.65%
Aromatase binding	-	0.8441	84.41%
PPAR gamma	-	0.8412	84.12%
Honey bee toxicity	-	0.9283	92.83%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8696	86.96%

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	92.31%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.85%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.04%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.38%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.95%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.90%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.95%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.22%	95.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.10%	86.00%

Plants that contains it

• Santolina insularis

Cross-Links

• PubChem: 44583977
• LOTUS: LTS0034418
• wikiData: Q105224552