Diaporol I

Details

• Internal ID: 7cbc1575-ab33-45fa-b1a7-0ffd604741f4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid
• InChI: InChI=1S/C15H26O3/c1-13(2)7-5-8-14(3)10(13)6-9-15(4,18)11(14)12(16)17/h10-11,18H,5-9H2,1-4H3,(H,16,17)/t10-,11+,14-,15+/m0/s1
• InChI Key: VYGRCVWARMYZPO-IDTSFGKNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.06
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL2152465

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	+	0.7395	73.95%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7784	77.84%
OATP2B1 inhibitior	-	0.8472	84.72%
OATP1B1 inhibitior	+	0.9242	92.42%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8613	86.13%
P-glycoprotein inhibitior	-	0.9400	94.00%
P-glycoprotein substrate	-	0.9738	97.38%
CYP3A4 substrate	+	0.5487	54.87%
CYP2C9 substrate	+	0.5360	53.60%
CYP2D6 substrate	-	0.8748	87.48%
CYP3A4 inhibition	-	0.8655	86.55%
CYP2C9 inhibition	-	0.6902	69.02%
CYP2C19 inhibition	-	0.9024	90.24%
CYP2D6 inhibition	-	0.9696	96.96%
CYP1A2 inhibition	-	0.8190	81.90%
CYP2C8 inhibition	-	0.8767	87.67%
CYP inhibitory promiscuity	-	0.9718	97.18%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6636	66.36%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.5173	51.73%
Skin irritation	+	0.6104	61.04%
Skin corrosion	-	0.9211	92.11%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6393	63.93%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5709	57.09%
skin sensitisation	-	0.6577	65.77%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.5549	55.49%
Acute Oral Toxicity (c)	III	0.4503	45.03%
Estrogen receptor binding	+	0.5345	53.45%
Androgen receptor binding	-	0.5814	58.14%
Thyroid receptor binding	-	0.5080	50.80%
Glucocorticoid receptor binding	-	0.6311	63.11%
Aromatase binding	-	0.7507	75.07%
PPAR gamma	-	0.7407	74.07%
Honey bee toxicity	-	0.9528	95.28%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9774	97.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.97%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.02%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.55%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	84.84%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.74%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.12%	93.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.02%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.65%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.86%	100.00%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	80.62%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.49%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71461981
• LOTUS: LTS0159194
• wikiData: Q105298981