Brasilane B

Details

• Internal ID: 44491e6a-8f6b-40e4-83da-d6c27d5e9b5f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[(1S,3aS,7aS)-1-(hydroxymethyl)-6,6-dimethyl-2,3,3a,5,7,7a-hexahydro-1H-inden-4-ylidene]propan-1-ol
• InChI: InChI=1S/C15H26O2/c1-10(8-16)13-6-15(2,3)7-14-11(9-17)4-5-12(13)14/h11-12,14,16-17H,4-9H2,1-3H3/t11-,12-,14-/m1/s1
• InChI Key: WPLVJXWIOYJHTM-YRGRVCCFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 2
• 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	+	0.9905	99.05%
Caco-2	+	0.7282	72.82%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.7021	70.21%
OATP2B1 inhibitior	-	0.8462	84.62%
OATP1B1 inhibitior	+	0.9308	93.08%
OATP1B3 inhibitior	+	0.8743	87.43%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7093	70.93%
BSEP inhibitior	-	0.8916	89.16%
P-glycoprotein inhibitior	-	0.9187	91.87%
P-glycoprotein substrate	-	0.7679	76.79%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7664	76.64%
CYP2D6 substrate	-	0.7388	73.88%
CYP3A4 inhibition	-	0.8296	82.96%
CYP2C9 inhibition	-	0.7034	70.34%
CYP2C19 inhibition	-	0.7559	75.59%
CYP2D6 inhibition	-	0.9031	90.31%
CYP1A2 inhibition	-	0.8525	85.25%
CYP2C8 inhibition	-	0.8017	80.17%
CYP inhibitory promiscuity	-	0.6875	68.75%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6138	61.38%
Eye corrosion	-	0.9454	94.54%
Eye irritation	+	0.5358	53.58%
Skin irritation	-	0.7592	75.92%
Skin corrosion	-	0.9727	97.27%
Ames mutagenesis	-	0.7078	70.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.4180	41.80%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.6482	64.82%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.6758	67.58%
Acute Oral Toxicity (c)	III	0.5618	56.18%
Estrogen receptor binding	-	0.6225	62.25%
Androgen receptor binding	+	0.5329	53.29%
Thyroid receptor binding	-	0.5950	59.50%
Glucocorticoid receptor binding	-	0.5786	57.86%
Aromatase binding	-	0.8230	82.30%
PPAR gamma	-	0.8324	83.24%
Honey bee toxicity	-	0.9288	92.88%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9791	97.91%

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	96.25%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.59%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.24%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.04%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	86.00%	95.93%
CHEMBL2581	P07339	Cathepsin D	85.31%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.12%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.13%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584008
• LOTUS: LTS0090039
• wikiData: Q77278442