Sparticolin C

Details

• Internal ID: 260f745e-9323-4f3d-8d46-290805c268bf
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: 4-[(1'S,5'S)-5'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclopent-3-ene]-1'-yl]but-2-enoic acid
• SMILES (Canonical): C1=CC2=C3C(=C1)OC4(C=CC(C4CC=CC(=O)O)O)OC3=CC=C2
• SMILES (Isomeric): C1=CC2=C3C(=C1)OC4(C=C[C@@H]([C@@H]4CC=CC(=O)O)O)OC3=CC=C2
• InChI: InChI=1S/C19H16O5/c20-14-10-11-19(13(14)6-3-9-17(21)22)23-15-7-1-4-12-5-2-8-16(24-19)18(12)15/h1-5,7-11,13-14,20H,6H2,(H,21,22)/t13-,14-/m0/s1
• InChI Key: OQZUXJCULSDFGH-KBPBESRZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆O₅
• Molecular Weight: 324.30 g/mol
• Exact Mass: 324.09977361 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9054	90.54%
Caco-2	-	0.7414	74.14%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7390	73.90%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9071	90.71%
OATP1B3 inhibitior	+	0.9383	93.83%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6310	63.10%
P-glycoprotein inhibitior	-	0.8515	85.15%
P-glycoprotein substrate	-	0.9034	90.34%
CYP3A4 substrate	+	0.5080	50.80%
CYP2C9 substrate	-	0.5966	59.66%
CYP2D6 substrate	-	0.8645	86.45%
CYP3A4 inhibition	-	0.5678	56.78%
CYP2C9 inhibition	+	0.7461	74.61%
CYP2C19 inhibition	+	0.5272	52.72%
CYP2D6 inhibition	-	0.9075	90.75%
CYP1A2 inhibition	-	0.7874	78.74%
CYP2C8 inhibition	-	0.7509	75.09%
CYP inhibitory promiscuity	-	0.6265	62.65%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.9813	98.13%
Carcinogenicity (trinary)	Non-required	0.4213	42.13%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.8353	83.53%
Skin irritation	-	0.5220	52.20%
Skin corrosion	-	0.9566	95.66%
Ames mutagenesis	+	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6910	69.10%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.7658	76.58%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.5600	56.00%
Acute Oral Toxicity (c)	I	0.4244	42.44%
Estrogen receptor binding	+	0.8496	84.96%
Androgen receptor binding	+	0.6054	60.54%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7188	71.88%
Aromatase binding	+	0.7265	72.65%
PPAR gamma	+	0.7233	72.33%
Honey bee toxicity	-	0.8488	84.88%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9753	97.53%

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	98.36%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.24%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.76%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.15%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	84.58%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.14%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	81.06%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.05%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721246
• LOTUS: LTS0101617
• wikiData: Q105197349