Cyanthin B3

Details

• Internal ID: 1774080c-11f3-4078-9ca1-d97768dc6a0b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 9-hydroxy-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
• InChI: InChI=1S/C20H28O3/c1-12(2)14-5-6-19(3)7-8-20(4)15(18(14)19)10-16(22)13(11-21)9-17(20)23/h9,11-12,15-16,22H,5-8,10H2,1-4H3
• InChI Key: HTEKHSBJKOVLAK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.61
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• Cyanthin B3
• DTXSID80317087
• NSC310622

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.8134	81.34%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7348	73.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8296	82.96%
OATP1B3 inhibitior	+	0.9732	97.32%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.7434	74.34%
P-glycoprotein inhibitior	-	0.8123	81.23%
P-glycoprotein substrate	-	0.7236	72.36%
CYP3A4 substrate	+	0.5762	57.62%
CYP2C9 substrate	-	0.7781	77.81%
CYP2D6 substrate	-	0.8676	86.76%
CYP3A4 inhibition	-	0.8848	88.48%
CYP2C9 inhibition	-	0.7812	78.12%
CYP2C19 inhibition	-	0.9095	90.95%
CYP2D6 inhibition	-	0.9562	95.62%
CYP1A2 inhibition	-	0.8407	84.07%
CYP2C8 inhibition	-	0.8919	89.19%
CYP inhibitory promiscuity	-	0.9509	95.09%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5140	51.40%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9487	94.87%
Skin irritation	+	0.6893	68.93%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	-	0.8354	83.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3866	38.66%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6120	61.20%
skin sensitisation	-	0.5504	55.04%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.6915	69.15%
Acute Oral Toxicity (c)	I	0.3459	34.59%
Estrogen receptor binding	-	0.5342	53.42%
Androgen receptor binding	+	0.6111	61.11%
Thyroid receptor binding	+	0.8132	81.32%
Glucocorticoid receptor binding	+	0.8775	87.75%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.5618	56.18%
Honey bee toxicity	-	0.7131	71.31%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9860	98.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.39%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.07%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.80%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.03%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.21%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.37%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.56%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.37%	93.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.89%	93.40%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.86%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.52%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 329242
• LOTUS: LTS0185287
• wikiData: Q105110497