5'-(2-hydroxyethyl)-1,1,4a,5',6-pentamethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol

Details

• Internal ID: 9841a86a-6e4e-4143-91de-cf7b2e6951d8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 5'-(2-hydroxyethyl)-1,1,4a,5',6-pentamethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol
• SMILES (Canonical): CC1CCC2C(C(CCC2(C13CCC(O3)(C)CCO)C)O)(C)C
• SMILES (Isomeric): CC1CCC2C(C(CCC2(C13CCC(O3)(C)CCO)C)O)(C)C
• InChI: InChI=1S/C20H36O3/c1-14-6-7-15-17(2,3)16(22)8-9-19(15,5)20(14)11-10-18(4,23-20)12-13-21/h14-16,21-22H,6-13H2,1-5H3
• InChI Key: IFDKAJZHSHFNDP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₆O₃
• Molecular Weight: 324.50 g/mol
• Exact Mass: 324.26644501 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.91
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	+	0.7163	71.63%
Blood Brain Barrier	+	0.7385	73.85%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5864	58.64%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.9062	90.62%
OATP1B3 inhibitior	+	0.9367	93.67%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6650	66.50%
BSEP inhibitior	-	0.7940	79.40%
P-glycoprotein inhibitior	-	0.8878	88.78%
P-glycoprotein substrate	-	0.8164	81.64%
CYP3A4 substrate	+	0.5891	58.91%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.6975	69.75%
CYP3A4 inhibition	-	0.7709	77.09%
CYP2C9 inhibition	-	0.7616	76.16%
CYP2C19 inhibition	-	0.8326	83.26%
CYP2D6 inhibition	-	0.9552	95.52%
CYP1A2 inhibition	-	0.8341	83.41%
CYP2C8 inhibition	-	0.7078	70.78%
CYP inhibitory promiscuity	-	0.8334	83.34%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6044	60.44%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.8087	80.87%
Skin irritation	-	0.7216	72.16%
Skin corrosion	-	0.9538	95.38%
Ames mutagenesis	-	0.7070	70.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5530	55.30%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.7073	70.73%
skin sensitisation	-	0.8381	83.81%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6377	63.77%
Acute Oral Toxicity (c)	III	0.5602	56.02%
Estrogen receptor binding	+	0.8119	81.19%
Androgen receptor binding	+	0.5646	56.46%
Thyroid receptor binding	+	0.6953	69.53%
Glucocorticoid receptor binding	+	0.5926	59.26%
Aromatase binding	+	0.7158	71.58%
PPAR gamma	-	0.6164	61.64%
Honey bee toxicity	-	0.8735	87.35%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.8694	86.94%

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	94.28%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.01%	96.61%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	93.29%	89.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.48%	97.25%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	92.21%	98.46%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.01%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.30%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.84%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	84.82%	97.79%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.97%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.70%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.40%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	81.05%	95.93%

Plants that contains it

• Colophospermum mopane

Cross-Links

• PubChem: 22297597
• LOTUS: LTS0031232
• wikiData: Q105112093