6-Hydroxy-1-(1-hydroxypropan-2-yl)-9-methoxy-3a,5a-dimethyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde

Details

• Internal ID: 65c3363b-d37f-428e-9118-bf70a1326394
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 6-hydroxy-1-(1-hydroxypropan-2-yl)-9-methoxy-3a,5a-dimethyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde
• InChI: InChI=1S/C21H32O4/c1-13(11-22)15-5-6-20(2)7-8-21(3)16(19(15)20)10-17(25-4)14(12-23)9-18(21)24/h9,12-13,16-18,22,24H,5-8,10-11H2,1-4H3
• InChI Key: JKAXWKMSLAMQBR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₄
• Molecular Weight: 348.50 g/mol
• Exact Mass: 348.23005950 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 3.03
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9918	99.18%
Caco-2	+	0.7539	75.39%
Blood Brain Barrier	+	0.5635	56.35%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7868	78.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8103	81.03%
OATP1B3 inhibitior	+	0.9019	90.19%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6912	69.12%
BSEP inhibitior	-	0.6422	64.22%
P-glycoprotein inhibitior	-	0.7962	79.62%
P-glycoprotein substrate	-	0.6241	62.41%
CYP3A4 substrate	+	0.6313	63.13%
CYP2C9 substrate	-	0.8076	80.76%
CYP2D6 substrate	-	0.8465	84.65%
CYP3A4 inhibition	-	0.8403	84.03%
CYP2C9 inhibition	-	0.6789	67.89%
CYP2C19 inhibition	-	0.8072	80.72%
CYP2D6 inhibition	-	0.9425	94.25%
CYP1A2 inhibition	-	0.6550	65.50%
CYP2C8 inhibition	-	0.7954	79.54%
CYP inhibitory promiscuity	-	0.8609	86.09%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9220	92.20%
Carcinogenicity (trinary)	Non-required	0.6576	65.76%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9731	97.31%
Skin irritation	-	0.6032	60.32%
Skin corrosion	-	0.9661	96.61%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8082	80.82%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5919	59.19%
skin sensitisation	-	0.8877	88.77%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7173	71.73%
Acute Oral Toxicity (c)	III	0.5310	53.10%
Estrogen receptor binding	+	0.7778	77.78%
Androgen receptor binding	+	0.5958	59.58%
Thyroid receptor binding	+	0.7386	73.86%
Glucocorticoid receptor binding	+	0.7642	76.42%
Aromatase binding	+	0.5790	57.90%
PPAR gamma	-	0.4839	48.39%
Honey bee toxicity	-	0.6950	69.50%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9624	96.24%

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	97.75%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.70%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.21%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.12%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.78%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.72%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.26%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	83.32%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.07%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.05%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.99%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.41%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163047207
• LOTUS: LTS0148524
• wikiData: Q105130107