laevinols D

Details

• Internal ID: 0dbb5bb1-22ba-4d52-94fa-20603ce2a980
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: 1-[(1R,2S,6R,8S,8aS)-2,6-dihydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]ethanone
• SMILES (Canonical): CC1CC(C=C2C1(C(C(CC2)O)C(=O)C)C)O
• SMILES (Isomeric): C[C@H]1C[C@H](C=C2[C@@]1([C@H]([C@H](CC2)O)C(=O)C)C)O
• InChI: InChI=1S/C14H22O3/c1-8-6-11(16)7-10-4-5-12(17)13(9(2)15)14(8,10)3/h7-8,11-13,16-17H,4-6H2,1-3H3/t8-,11+,12-,13-,14+/m0/s1
• InChI Key: UCBOCFFXBGGPKI-PXSMZSCLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₃
• Molecular Weight: 238.32 g/mol
• Exact Mass: 238.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.68
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• LAEVINOL D
• CHEMBL463357
• InChI=1/C14H22O3/c1-8-6-11(16)7-10-4-5-12(17)13(9(2)15)14(8,10)3/h7-8,11-13,16-17H,4-6H2,1-3H3/t8?,11-,12+,13?,14-/m1/s

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7410	74.10%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7273	72.73%
OATP2B1 inhibitior	-	0.8487	84.87%
OATP1B1 inhibitior	+	0.9168	91.68%
OATP1B3 inhibitior	+	0.9698	96.98%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.6750	67.50%
BSEP inhibitior	-	0.8712	87.12%
P-glycoprotein inhibitior	-	0.9239	92.39%
P-glycoprotein substrate	-	0.7760	77.60%
CYP3A4 substrate	+	0.6057	60.57%
CYP2C9 substrate	-	0.8495	84.95%
CYP2D6 substrate	-	0.7671	76.71%
CYP3A4 inhibition	-	0.8254	82.54%
CYP2C9 inhibition	-	0.8466	84.66%
CYP2C19 inhibition	-	0.8270	82.70%
CYP2D6 inhibition	-	0.9387	93.87%
CYP1A2 inhibition	-	0.8248	82.48%
CYP2C8 inhibition	-	0.8096	80.96%
CYP inhibitory promiscuity	-	0.8784	87.84%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Warning	0.4760	47.60%
Eye corrosion	-	0.9934	99.34%
Eye irritation	-	0.9568	95.68%
Skin irritation	+	0.6278	62.78%
Skin corrosion	-	0.9393	93.93%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3650	36.50%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.5943	59.43%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7417	74.17%
Acute Oral Toxicity (c)	III	0.3946	39.46%
Estrogen receptor binding	-	0.7547	75.47%
Androgen receptor binding	-	0.5171	51.71%
Thyroid receptor binding	-	0.6033	60.33%
Glucocorticoid receptor binding	-	0.8005	80.05%
Aromatase binding	-	0.7041	70.41%
PPAR gamma	-	0.7731	77.31%
Honey bee toxicity	-	0.8246	82.46%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9702	97.02%

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	97.98%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.45%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.08%	100.00%
CHEMBL2581	P07339	Cathepsin D	87.78%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.56%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.55%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	83.98%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.76%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.69%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.35%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.08%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5326387
• LOTUS: LTS0231162
• wikiData: Q105269791