(3S,5aR,9aS,10aS)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,9a,10-hexahydrobenzo[f]azulen-5-one

Details

• Internal ID: 2a92ce36-15f0-4c5a-a143-2ffae574c3e7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (3S,5aR,9aS,10aS)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,9a,10-hexahydrobenzo[f]azulen-5-one
• InChI: InChI=1S/C20H30O2/c1-13(2)20(22)10-9-18(4)12-15-14(3)7-6-8-19(15,5)17(21)11-16(18)20/h6-8,13,15-16,22H,9-12H2,1-5H3/t15-,16?,18-,19+,20-/m0/s1
• InChI Key: DPCRJMSIFGEPEE-MWDBYQCVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.29
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7479	74.79%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6673	66.73%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.9146	91.46%
OATP1B3 inhibitior	+	0.9485	94.85%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.7865	78.65%
P-glycoprotein inhibitior	-	0.8070	80.70%
P-glycoprotein substrate	-	0.7892	78.92%
CYP3A4 substrate	+	0.5835	58.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8563	85.63%
CYP3A4 inhibition	-	0.8620	86.20%
CYP2C9 inhibition	-	0.7765	77.65%
CYP2C19 inhibition	-	0.7592	75.92%
CYP2D6 inhibition	-	0.9480	94.80%
CYP1A2 inhibition	-	0.7524	75.24%
CYP2C8 inhibition	-	0.8815	88.15%
CYP inhibitory promiscuity	-	0.8765	87.65%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5364	53.64%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9731	97.31%
Skin irritation	+	0.7406	74.06%
Skin corrosion	-	0.9627	96.27%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7990	79.90%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.6013	60.13%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.5971	59.71%
Acute Oral Toxicity (c)	III	0.6898	68.98%
Estrogen receptor binding	-	0.4912	49.12%
Androgen receptor binding	-	0.5374	53.74%
Thyroid receptor binding	+	0.6194	61.94%
Glucocorticoid receptor binding	+	0.5736	57.36%
Aromatase binding	+	0.5427	54.27%
PPAR gamma	-	0.5490	54.90%
Honey bee toxicity	-	0.8855	88.55%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9782	97.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1937	Q92769	Histone deacetylase 2	92.66%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.14%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.82%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.09%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.68%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.57%	97.25%
CHEMBL2581	P07339	Cathepsin D	87.27%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.10%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.14%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.04%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.93%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.68%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163186303
• LOTUS: LTS0233995
• wikiData: Q104986424