10b-hydroxy-3a,5a-dimethyl-3,6-dioxo-1-propan-2-yl-5,7,10,10a-tetrahydro-4H-cyclohepta[e]indene-8-carbaldehyde

Details

• Internal ID: dcd35f3a-f067-40b2-87a4-601223ea167b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 10b-hydroxy-3a,5a-dimethyl-3,6-dioxo-1-propan-2-yl-5,7,10,10a-tetrahydro-4H-cyclohepta[e]indene-8-carbaldehyde
• InChI: InChI=1S/C20H26O4/c1-12(2)14-10-17(23)19(4)8-7-18(3)15(20(14,19)24)6-5-13(11-21)9-16(18)22/h5,10-12,15,24H,6-9H2,1-4H3
• InChI Key: GQLHFHBRWGRYNE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₄
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.18310931 g/mol
• Topological Polar Surface Area (TPSA): 71.40 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 2.79
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	+	0.7260	72.60%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8103	81.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8852	88.52%
OATP1B3 inhibitior	+	0.8518	85.18%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5679	56.79%
BSEP inhibitior	-	0.6245	62.45%
P-glycoprotein inhibitior	-	0.7773	77.73%
P-glycoprotein substrate	-	0.7805	78.05%
CYP3A4 substrate	+	0.6045	60.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8907	89.07%
CYP3A4 inhibition	-	0.8458	84.58%
CYP2C9 inhibition	-	0.7266	72.66%
CYP2C19 inhibition	-	0.8560	85.60%
CYP2D6 inhibition	-	0.9562	95.62%
CYP1A2 inhibition	-	0.6880	68.80%
CYP2C8 inhibition	-	0.8305	83.05%
CYP inhibitory promiscuity	-	0.9440	94.40%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5797	57.97%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9391	93.91%
Skin irritation	+	0.6513	65.13%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4042	40.42%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5461	54.61%
skin sensitisation	-	0.5979	59.79%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.5841	58.41%
Acute Oral Toxicity (c)	II	0.4555	45.55%
Estrogen receptor binding	+	0.5384	53.84%
Androgen receptor binding	+	0.6565	65.65%
Thyroid receptor binding	+	0.7503	75.03%
Glucocorticoid receptor binding	+	0.7588	75.88%
Aromatase binding	+	0.5622	56.22%
PPAR gamma	+	0.5449	54.49%
Honey bee toxicity	-	0.8689	86.89%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9938	99.38%

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	95.94%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.79%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.27%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	95.11%	94.75%
CHEMBL2581	P07339	Cathepsin D	93.12%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.75%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.38%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	85.92%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.64%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.55%	90.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.33%	82.69%
CHEMBL1951	P21397	Monoamine oxidase A	80.46%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.13%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163022550
• LOTUS: LTS0119916
• wikiData: Q104167389