Cyathin B2

Details

• Internal ID: 47507af3-34b2-4c59-881e-0a51ffd6dd4a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (3aR,5aR,10aR)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
• SMILES (Canonical): CC(C)C1=C2C3CC=C(CC(=O)C3(CCC2(CC1)C)C)C=O
• SMILES (Isomeric): CC(C)C1=C2[C@H]3CC=C(CC(=O)[C@@]3(CC[C@]2(CC1)C)C)C=O
• InChI: InChI=1S/C20H28O2/c1-13(2)15-7-8-19(3)9-10-20(4)16(18(15)19)6-5-14(12-21)11-17(20)22/h5,12-13,16H,6-11H2,1-4H3/t16-,19-,20-/m1/s1
• InChI Key: AVJLILJQVZOXPN-NSISKUIASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₂
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.208930132 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 4.64
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• SCHEMBL12911136

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.7726	77.26%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6817	68.17%
OATP2B1 inhibitior	-	0.8621	86.21%
OATP1B1 inhibitior	+	0.8648	86.48%
OATP1B3 inhibitior	+	0.9665	96.65%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.7100	71.00%
P-glycoprotein inhibitior	-	0.6535	65.35%
P-glycoprotein substrate	-	0.8739	87.39%
CYP3A4 substrate	+	0.5525	55.25%
CYP2C9 substrate	-	0.8329	83.29%
CYP2D6 substrate	-	0.8689	86.89%
CYP3A4 inhibition	-	0.9075	90.75%
CYP2C9 inhibition	-	0.8601	86.01%
CYP2C19 inhibition	-	0.7531	75.31%
CYP2D6 inhibition	-	0.9472	94.72%
CYP1A2 inhibition	-	0.8379	83.79%
CYP2C8 inhibition	-	0.8935	89.35%
CYP inhibitory promiscuity	-	0.8679	86.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5144	51.44%
Eye corrosion	-	0.9818	98.18%
Eye irritation	-	0.8745	87.45%
Skin irritation	+	0.6687	66.87%
Skin corrosion	-	0.9627	96.27%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7415	74.15%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.6608	66.08%
skin sensitisation	+	0.7469	74.69%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5552	55.52%
Acute Oral Toxicity (c)	III	0.6778	67.78%
Estrogen receptor binding	-	0.5543	55.43%
Androgen receptor binding	+	0.5235	52.35%
Thyroid receptor binding	+	0.7062	70.62%
Glucocorticoid receptor binding	+	0.8200	82.00%
Aromatase binding	-	0.5262	52.62%
PPAR gamma	-	0.5967	59.67%
Honey bee toxicity	-	0.6961	69.61%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9884	98.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.30%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.76%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.98%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.52%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.37%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.79%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	85.16%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.51%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.29%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.97%	95.50%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.20%	93.40%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.65%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44191150
• LOTUS: LTS0062835
• wikiData: Q75064660