Cycloarthropsadiol C

Details

• Internal ID: 71bfec8d-215a-44ed-b962-78b75fbed936
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (1S,6S,8R)-1,8-dihydroxy-3-methyl-6-[(E)-prop-1-enyl]-2,4-dioxatricyclo[3.3.1.13,7]decan-10-one
• SMILES (Canonical): CC=CC1C2CC3(C(C1C(=O)C(O2)(O3)C)O)O
• SMILES (Isomeric): C/C=C/[C@@H]1C2C[C@]3([C@@H](C1C(=O)C(O2)(O3)C)O)O
• InChI: InChI=1S/C12H16O5/c1-3-4-6-7-5-12(15)10(14)8(6)9(13)11(2,16-7)17-12/h3-4,6-8,10,14-15H,5H2,1-2H3/b4-3+/t6-,7?,8?,10-,11?,12+/m1/s1
• InChI Key: APIXJZVCGREBPH-DHOURAJPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₅
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.09977361 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -0.04
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8194	81.94%
Caco-2	-	0.8316	83.16%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6646	66.46%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.9235	92.35%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9383	93.83%
P-glycoprotein inhibitior	-	0.9573	95.73%
P-glycoprotein substrate	-	0.7951	79.51%
CYP3A4 substrate	+	0.5417	54.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8537	85.37%
CYP3A4 inhibition	-	0.8344	83.44%
CYP2C9 inhibition	-	0.9745	97.45%
CYP2C19 inhibition	-	0.9650	96.50%
CYP2D6 inhibition	-	0.9636	96.36%
CYP1A2 inhibition	-	0.9449	94.49%
CYP2C8 inhibition	-	0.9341	93.41%
CYP inhibitory promiscuity	-	0.9840	98.40%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5052	50.52%
Eye corrosion	-	0.9820	98.20%
Eye irritation	-	0.9924	99.24%
Skin irritation	-	0.6100	61.00%
Skin corrosion	-	0.8834	88.34%
Ames mutagenesis	-	0.5237	52.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7444	74.44%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.5551	55.51%
skin sensitisation	-	0.8000	80.00%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.7934	79.34%
Acute Oral Toxicity (c)	III	0.5218	52.18%
Estrogen receptor binding	-	0.6135	61.35%
Androgen receptor binding	-	0.5830	58.30%
Thyroid receptor binding	-	0.5228	52.28%
Glucocorticoid receptor binding	-	0.4943	49.43%
Aromatase binding	-	0.8239	82.39%
PPAR gamma	-	0.5754	57.54%
Honey bee toxicity	-	0.8577	85.77%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	-	0.4120	41.20%

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	96.51%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.89%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.92%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.90%	85.30%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.04%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.47%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.51%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.90%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.84%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.85%	96.61%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587484
• LOTUS: LTS0145626
• wikiData: Q77567253