Bldkdcbsdhbtfv-bbizwxpbsa-

Details

• Internal ID: c6f8eafa-f8ca-4cb0-8bca-593224a2404e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2S,4R,5R,6S,7R)-4,7-dihydroxy-6,10-dimethyl-2-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one
• InChI: InChI=1S/C15H22O3/c1-8(2)11-6-13(17)15(7-11)9(3)5-12(16)14(18)10(15)4/h5,10-11,13-14,17-18H,1,6-7H2,2-4H3/t10-,11-,13-,14-,15+/m1/s1
• InChI Key: BLDKDCBSDHBTFV-BBIZWXPBSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.85
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• BLDKDCBSDHBTFV-BBIZWXPBSA-
• (3R,4S,5R,7S,9R)-3,9-dihydroxysolavetivone
• InChI=1/C15H22O3/c1-8(2)11-6-13(17)15(7-11)9(3)5-12(16)14(18)10(15)4/h5,10-11,13-14,17-18H,1,6-7H2,2-4H3/t10-,11-,13-,14-,15+/m1/s1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	-	0.6446	64.46%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7149	71.49%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.9260	92.60%
OATP1B3 inhibitior	+	0.9382	93.82%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9382	93.82%
P-glycoprotein inhibitior	-	0.9624	96.24%
P-glycoprotein substrate	-	0.6920	69.20%
CYP3A4 substrate	+	0.5384	53.84%
CYP2C9 substrate	-	0.7829	78.29%
CYP2D6 substrate	-	0.8663	86.63%
CYP3A4 inhibition	-	0.7208	72.08%
CYP2C9 inhibition	-	0.8788	87.88%
CYP2C19 inhibition	-	0.7841	78.41%
CYP2D6 inhibition	-	0.9318	93.18%
CYP1A2 inhibition	-	0.8982	89.82%
CYP2C8 inhibition	-	0.9415	94.15%
CYP inhibitory promiscuity	-	0.9080	90.80%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5434	54.34%
Eye corrosion	-	0.9798	97.98%
Eye irritation	-	0.8965	89.65%
Skin irritation	+	0.5985	59.85%
Skin corrosion	-	0.9059	90.59%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6825	68.25%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.6408	64.08%
skin sensitisation	+	0.5241	52.41%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.4866	48.66%
Acute Oral Toxicity (c)	III	0.6236	62.36%
Estrogen receptor binding	-	0.5815	58.15%
Androgen receptor binding	+	0.5458	54.58%
Thyroid receptor binding	-	0.6631	66.31%
Glucocorticoid receptor binding	-	0.5772	57.72%
Aromatase binding	-	0.6005	60.05%
PPAR gamma	-	0.6863	68.63%
Honey bee toxicity	-	0.8487	84.87%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9619	96.19%

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	91.36%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.14%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.19%	91.11%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	89.47%	86.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.45%	85.14%
CHEMBL2581	P07339	Cathepsin D	87.37%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.38%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.28%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.16%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	81.79%	91.49%
CHEMBL340	P08684	Cytochrome P450 3A4	81.74%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.41%	97.25%

Plants that contains it

• Hyoscyamus albus

Cross-Links

• PubChem: 10610694
• LOTUS: LTS0209201
• wikiData: Q104937912