6,10b-Dihydroxy-3a,5a-dimethyl-3-oxo-1-propan-2-yl-4,5,6,7-tetrahydrocyclohepta[e]indene-8-carbaldehyde

Details

• Internal ID: f3b92142-5959-47e1-9777-eb3e6c7b9c26
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 6,10b-dihydroxy-3a,5a-dimethyl-3-oxo-1-propan-2-yl-4,5,6,7-tetrahydrocyclohepta[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/h5-6,10-12,16,22,24H,7-9H2,1-4H3
• InChI Key: KGWCGHWCRHXTPS-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): 74.60 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 2.51
• H-Bond Acceptor: 4
• 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	+	0.9948	99.48%
Caco-2	+	0.7425	74.25%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8141	81.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8713	87.13%
OATP1B3 inhibitior	+	0.8906	89.06%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5071	50.71%
BSEP inhibitior	-	0.5784	57.84%
P-glycoprotein inhibitior	-	0.9056	90.56%
P-glycoprotein substrate	-	0.6666	66.66%
CYP3A4 substrate	+	0.6290	62.90%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8832	88.32%
CYP3A4 inhibition	-	0.8773	87.73%
CYP2C9 inhibition	-	0.7260	72.60%
CYP2C19 inhibition	-	0.8482	84.82%
CYP2D6 inhibition	-	0.9427	94.27%
CYP1A2 inhibition	-	0.7902	79.02%
CYP2C8 inhibition	-	0.8034	80.34%
CYP inhibitory promiscuity	-	0.9310	93.10%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5962	59.62%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9652	96.52%
Skin irritation	+	0.5905	59.05%
Skin corrosion	-	0.9357	93.57%
Ames mutagenesis	-	0.6537	65.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6673	66.73%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5975	59.75%
skin sensitisation	-	0.6685	66.85%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.5816	58.16%
Acute Oral Toxicity (c)	I	0.4384	43.84%
Estrogen receptor binding	-	0.4928	49.28%
Androgen receptor binding	+	0.7145	71.45%
Thyroid receptor binding	+	0.8460	84.60%
Glucocorticoid receptor binding	+	0.7599	75.99%
Aromatase binding	+	0.6190	61.90%
PPAR gamma	-	0.5355	53.55%
Honey bee toxicity	-	0.8712	87.12%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9913	99.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.21%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.99%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	94.70%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.79%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.88%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.20%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.15%	93.40%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.56%	92.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.34%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.83%	90.71%
CHEMBL4072	P07858	Cathepsin B	84.74%	93.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.87%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	83.27%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.57%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73174357
• LOTUS: LTS0018589
• wikiData: Q104170276