Rhombidiol

Details

• Internal ID: b3cb1a4b-9182-405b-9d97-b4669a8aca52
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: (1S,3R,4aR,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-ol
• InChI: InChI=1S/C15H26O2/c1-10-6-5-7-15(4)12(10)8-11(9-13(15)16)14(2,3)17/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m1/s1
• InChI Key: HBLPLOOINDMPIE-GUIRCDHDSA-N
• Popularity: 3 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: 2.40
• Atomic LogP (AlogP): 2.89
• 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	+	0.9968	99.68%
Caco-2	+	0.6661	66.61%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5452	54.52%
OATP2B1 inhibitior	-	0.8486	84.86%
OATP1B1 inhibitior	+	0.8710	87.10%
OATP1B3 inhibitior	+	0.8850	88.50%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8671	86.71%
P-glycoprotein inhibitior	-	0.9495	94.95%
P-glycoprotein substrate	-	0.8820	88.20%
CYP3A4 substrate	+	0.5461	54.61%
CYP2C9 substrate	-	0.5811	58.11%
CYP2D6 substrate	-	0.7340	73.40%
CYP3A4 inhibition	-	0.7473	74.73%
CYP2C9 inhibition	-	0.8889	88.89%
CYP2C19 inhibition	-	0.6823	68.23%
CYP2D6 inhibition	-	0.9411	94.11%
CYP1A2 inhibition	-	0.8202	82.02%
CYP2C8 inhibition	-	0.8283	82.83%
CYP inhibitory promiscuity	-	0.7637	76.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6132	61.32%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.5742	57.42%
Skin irritation	+	0.5231	52.31%
Skin corrosion	-	0.9580	95.80%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6259	62.59%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.6438	64.38%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8415	84.15%
Acute Oral Toxicity (c)	III	0.8057	80.57%
Estrogen receptor binding	-	0.5508	55.08%
Androgen receptor binding	-	0.5268	52.68%
Thyroid receptor binding	-	0.6192	61.92%
Glucocorticoid receptor binding	+	0.5956	59.56%
Aromatase binding	-	0.7916	79.16%
PPAR gamma	-	0.7362	73.62%
Honey bee toxicity	-	0.8727	87.27%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9920	99.20%

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	98.86%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	96.27%	83.82%
CHEMBL1977	P11473	Vitamin D receptor	94.73%	99.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.79%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.82%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.83%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.98%	93.04%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.93%	90.93%
CHEMBL1871	P10275	Androgen Receptor	82.93%	96.43%
CHEMBL2581	P07339	Cathepsin D	82.27%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.81%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	80.23%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11195780
• LOTUS: LTS0107782
• wikiData: Q75067769