Prevezol D

Details

• Internal ID: 795ca549-d52f-4d99-87ea-e9712f86582c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
• IUPAC Name: (3S,3aS,5S,6S)-3-[(1R,3R,4S)-3-bromo-4-hydroxy-4-methylcyclohexyl]-1,3,6-trimethyl-2,3a,4,5,7,8-hexahydroazulene-5,6-diol
• SMILES (Canonical): CC1=C2CCC(C(CC2C(C1)(C)C3CCC(C(C3)Br)(C)O)O)(C)O
• SMILES (Isomeric): CC1=C2CC[C@]([C@H](C[C@H]2[C@](C1)(C)[C@@H]3CC[C@]([C@@H](C3)Br)(C)O)O)(C)O
• InChI: InChI=1S/C20H33BrO3/c1-12-11-18(2,13-5-7-19(3,23)16(21)9-13)15-10-17(22)20(4,24)8-6-14(12)15/h13,15-17,22-24H,5-11H2,1-4H3/t13-,15-,16-,17+,18+,19+,20+/m1/s1
• InChI Key: KFLSWWBZSRPSLX-KVAAXBNISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₃BrO₃
• Molecular Weight: 401.40 g/mol
• Exact Mass: 400.16131 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.94
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	+	0.6591	65.91%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6261	62.61%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.9180	91.80%
OATP1B3 inhibitior	+	0.9675	96.75%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.6687	66.87%
P-glycoprotein inhibitior	-	0.8306	83.06%
P-glycoprotein substrate	-	0.7673	76.73%
CYP3A4 substrate	+	0.6728	67.28%
CYP2C9 substrate	-	0.5886	58.86%
CYP2D6 substrate	-	0.7650	76.50%
CYP3A4 inhibition	-	0.8261	82.61%
CYP2C9 inhibition	-	0.6929	69.29%
CYP2C19 inhibition	-	0.7500	75.00%
CYP2D6 inhibition	-	0.9118	91.18%
CYP1A2 inhibition	-	0.7987	79.87%
CYP2C8 inhibition	-	0.8807	88.07%
CYP inhibitory promiscuity	-	0.8583	85.83%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8443	84.43%
Carcinogenicity (trinary)	Non-required	0.5086	50.86%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.9186	91.86%
Skin irritation	-	0.5506	55.06%
Skin corrosion	-	0.9325	93.25%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5991	59.91%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5453	54.53%
skin sensitisation	-	0.7470	74.70%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.5582	55.82%
Acute Oral Toxicity (c)	III	0.5317	53.17%
Estrogen receptor binding	+	0.7702	77.02%
Androgen receptor binding	+	0.6715	67.15%
Thyroid receptor binding	+	0.6479	64.79%
Glucocorticoid receptor binding	+	0.8579	85.79%
Aromatase binding	+	0.5887	58.87%
PPAR gamma	-	0.6580	65.80%
Honey bee toxicity	-	0.8471	84.71%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9934	99.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1871	P10275	Androgen Receptor	94.82%	96.43%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.82%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.79%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.59%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.59%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.69%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.97%	93.04%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.62%	92.94%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.51%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.99%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	80.89%	90.17%

Plants that contains it

• Ambassa hochstetteri
• Anethum graveolens
• Cymbidium aloifolium
• Delphinium dictyocarpum
• Ladeania juncea
• Ligularia atroviolacea
• Scutellaria glabra
• Trifolium pannonicum

Cross-Links

• PubChem: 10938244
• NPASS: NPC40316
• LOTUS: LTS0120490
• wikiData: Q104964250