1-[7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol

Details

• Internal ID: adce7a4e-dbfe-40de-bbb3-10065d05ef1a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 1-[7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol
• InChI: InChI=1S/C20H36O4/c1-17(13-22)8-5-9-18(2)14(17)6-10-19(3)15(18)7-11-20(4,24-19)16(23)12-21/h14-16,21-23H,5-13H2,1-4H3
• InChI Key: HVPOUKMBNCGQNV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₆O₄
• Molecular Weight: 340.50 g/mol
• Exact Mass: 340.26135963 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8292	82.92%
Caco-2	+	0.5208	52.08%
Blood Brain Barrier	+	0.5385	53.85%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4816	48.16%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8806	88.06%
OATP1B3 inhibitior	+	0.9147	91.47%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6817	68.17%
BSEP inhibitior	-	0.5481	54.81%
P-glycoprotein inhibitior	-	0.8437	84.37%
P-glycoprotein substrate	-	0.8734	87.34%
CYP3A4 substrate	+	0.5805	58.05%
CYP2C9 substrate	-	0.8006	80.06%
CYP2D6 substrate	-	0.7247	72.47%
CYP3A4 inhibition	-	0.8145	81.45%
CYP2C9 inhibition	-	0.8445	84.45%
CYP2C19 inhibition	-	0.7896	78.96%
CYP2D6 inhibition	-	0.9433	94.33%
CYP1A2 inhibition	-	0.8093	80.93%
CYP2C8 inhibition	-	0.8367	83.67%
CYP inhibitory promiscuity	-	0.9678	96.78%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6995	69.95%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.8769	87.69%
Skin irritation	-	0.8207	82.07%
Skin corrosion	-	0.9705	97.05%
Ames mutagenesis	-	0.6670	66.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6026	60.26%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6795	67.95%
skin sensitisation	-	0.8667	86.67%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6822	68.22%
Acute Oral Toxicity (c)	III	0.5516	55.16%
Estrogen receptor binding	+	0.8064	80.64%
Androgen receptor binding	-	0.5059	50.59%
Thyroid receptor binding	+	0.6946	69.46%
Glucocorticoid receptor binding	+	0.8381	83.81%
Aromatase binding	+	0.7508	75.08%
PPAR gamma	-	0.5316	53.16%
Honey bee toxicity	-	0.8416	84.16%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	-	0.4889	48.89%

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	97.49%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.55%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.44%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.95%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.40%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.92%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.59%	98.95%
CHEMBL233	P35372	Mu opioid receptor	88.25%	97.93%
CHEMBL237	P41145	Kappa opioid receptor	87.60%	98.10%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.36%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.90%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.05%	96.38%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.84%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.65%	94.45%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.28%	97.50%

Plants that contains it

• Florestina tripteris

Cross-Links

• PubChem: 14020158
• LOTUS: LTS0060380
• wikiData: Q105034378