7-(1,2-dihydroxyethyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-diol

Details

• Internal ID: 770f8b39-9a74-4ae1-a764-4e30d59a25fc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 7-(1,2-dihydroxyethyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-diol
• InChI: InChI=1S/C20H34O4/c1-18(2)15-6-5-12-9-19(3,16(23)11-21)8-7-13(12)20(15,4)10-14(22)17(18)24/h9,13-17,21-24H,5-8,10-11H2,1-4H3
• InChI Key: BOHSTQDZSQRESD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₄
• Molecular Weight: 338.50 g/mol
• Exact Mass: 338.24570956 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9869	98.69%
Caco-2	+	0.5274	52.74%
Blood Brain Barrier	+	0.6135	61.35%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7972	79.72%
OATP2B1 inhibitior	-	0.8607	86.07%
OATP1B1 inhibitior	+	0.9026	90.26%
OATP1B3 inhibitior	+	0.8942	89.42%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5333	53.33%
BSEP inhibitior	-	0.5704	57.04%
P-glycoprotein inhibitior	-	0.8781	87.81%
P-glycoprotein substrate	-	0.7004	70.04%
CYP3A4 substrate	+	0.5855	58.55%
CYP2C9 substrate	-	0.6197	61.97%
CYP2D6 substrate	-	0.7438	74.38%
CYP3A4 inhibition	-	0.7580	75.80%
CYP2C9 inhibition	-	0.8832	88.32%
CYP2C19 inhibition	-	0.8976	89.76%
CYP2D6 inhibition	-	0.9371	93.71%
CYP1A2 inhibition	-	0.9103	91.03%
CYP2C8 inhibition	-	0.7783	77.83%
CYP inhibitory promiscuity	-	0.8996	89.96%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7475	74.75%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.9759	97.59%
Skin irritation	-	0.5837	58.37%
Skin corrosion	-	0.9609	96.09%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5443	54.43%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.7265	72.65%
skin sensitisation	-	0.7751	77.51%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.8598	85.98%
Acute Oral Toxicity (c)	III	0.7107	71.07%
Estrogen receptor binding	+	0.7619	76.19%
Androgen receptor binding	+	0.6292	62.92%
Thyroid receptor binding	+	0.6755	67.55%
Glucocorticoid receptor binding	+	0.8863	88.63%
Aromatase binding	+	0.6527	65.27%
PPAR gamma	-	0.5499	54.99%
Honey bee toxicity	-	0.8698	86.98%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9771	97.71%

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	97.31%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.94%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.78%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	93.39%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.34%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.44%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.54%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	87.62%	90.17%
CHEMBL2581	P07339	Cathepsin D	87.09%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.94%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.19%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	81.33%	94.75%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.31%	100.00%

Plants that contains it

• Milleria quinqueflora

Cross-Links

• PubChem: 163061644
• LOTUS: LTS0040660
• wikiData: Q104939236