Kamahine C

Details

• Internal ID: bcff667e-c632-417a-922e-9544e4d411e8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 1,5'-dihydroxy-2,4',8,8-tetramethylspiro[6-oxabicyclo[3.2.1]oct-2-ene-7,2'-oxolane]-4-one
• InChI: InChI=1S/C14H20O5/c1-7-6-13(19-11(7)16)14(17)8(2)5-9(15)10(18-13)12(14,3)4/h5,7,10-11,16-17H,6H2,1-4H3
• InChI Key: NKEIHMMKFOXWAO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₅
• Molecular Weight: 268.30 g/mol
• Exact Mass: 268.13107373 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.74
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• CHEBI:169469
• 1,5'-dihydroxy-2,4',8,8-tetramethylspiro[6-oxabicyclo[3.2.1]oct-2-ene-7,2'-oxolane]-4-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9485	94.85%
Caco-2	-	0.6146	61.46%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6833	68.33%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.9224	92.24%
OATP1B3 inhibitior	+	0.8997	89.97%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8601	86.01%
P-glycoprotein inhibitior	-	0.9373	93.73%
P-glycoprotein substrate	-	0.8935	89.35%
CYP3A4 substrate	+	0.5742	57.42%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8772	87.72%
CYP3A4 inhibition	-	0.8504	85.04%
CYP2C9 inhibition	-	0.8092	80.92%
CYP2C19 inhibition	-	0.8032	80.32%
CYP2D6 inhibition	-	0.9422	94.22%
CYP1A2 inhibition	-	0.8152	81.52%
CYP2C8 inhibition	-	0.9482	94.82%
CYP inhibitory promiscuity	-	0.8128	81.28%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4029	40.29%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.7922	79.22%
Skin irritation	-	0.6023	60.23%
Skin corrosion	-	0.8907	89.07%
Ames mutagenesis	-	0.5154	51.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7977	79.77%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.5519	55.19%
skin sensitisation	-	0.6598	65.98%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6820	68.20%
Acute Oral Toxicity (c)	III	0.4420	44.20%
Estrogen receptor binding	-	0.6021	60.21%
Androgen receptor binding	+	0.7259	72.59%
Thyroid receptor binding	+	0.5925	59.25%
Glucocorticoid receptor binding	+	0.5435	54.35%
Aromatase binding	-	0.5847	58.47%
PPAR gamma	-	0.5806	58.06%
Honey bee toxicity	-	0.8773	87.73%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9217	92.17%

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	93.49%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.98%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.30%	96.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	89.19%	86.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.11%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.65%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.32%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	85.28%	91.49%
CHEMBL221	P23219	Cyclooxygenase-1	85.03%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.41%	99.23%
CHEMBL2581	P07339	Cathepsin D	81.01%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.99%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.94%	94.80%

Plants that contains it

• Pterophylla racemosa

Cross-Links

• PubChem: 85086233
• LOTUS: LTS0048874
• wikiData: Q105180542