Palmarumycin C10

Details

• Internal ID: 1b3c65b3-cbc9-4387-98d2-e2d18592130b
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: (1'R,3'R,5'R,6'S,7'S)-6'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-4,12-dioxatetracyclo[5.4.1.01,7.03,5]dodec-9-ene]-8',11'-dione
• InChI: InChI=1S/C20H12O7/c21-12-7-8-13(22)19-18(12,27-19)16(23)15-17(24-15)20(19)25-10-5-1-3-9-4-2-6-11(26-20)14(9)10/h1-8,15-17,23H/t15-,16+,17-,18+,19+/m1/s1
• InChI Key: OSNKKJLNXMIUHW-LFDJNIOPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₂O₇
• Molecular Weight: 364.30 g/mol
• Exact Mass: 364.05830272 g/mol
• Topological Polar Surface Area (TPSA): 97.90 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.66
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• (1'R,3'R,5'R,6'S,7'S)-6'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-4,12-dioxatetracyclo[5.4.1.01,7.03,5]dodec-9-ene]-8',11'-dione
• (1'R,3'R,5'R,6'S,7'S)-6'-hydroxyspiro(2,4-dioxatricyclo(7.3.1.05,13)trideca-1(12),5,7,9(13),10-pentaene-3,2'-4,12-dioxatetracyclo(5.4.1.01,7.03,5)dodec-9-ene)-8',11'-dione
• RefChem:169674
• CHEBI:207330

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9657	96.57%
Caco-2	-	0.6823	68.23%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6389	63.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9419	94.19%
OATP1B3 inhibitior	+	0.9587	95.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6196	61.96%
P-glycoprotein inhibitior	-	0.5689	56.89%
P-glycoprotein substrate	-	0.8830	88.30%
CYP3A4 substrate	+	0.5483	54.83%
CYP2C9 substrate	-	0.6123	61.23%
CYP2D6 substrate	-	0.8171	81.71%
CYP3A4 inhibition	-	0.5879	58.79%
CYP2C9 inhibition	-	0.9027	90.27%
CYP2C19 inhibition	-	0.8737	87.37%
CYP2D6 inhibition	-	0.9291	92.91%
CYP1A2 inhibition	-	0.9606	96.06%
CYP2C8 inhibition	-	0.7828	78.28%
CYP inhibitory promiscuity	-	0.9436	94.36%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4663	46.63%
Eye corrosion	-	0.9763	97.63%
Eye irritation	-	0.5971	59.71%
Skin irritation	-	0.5328	53.28%
Skin corrosion	-	0.9420	94.20%
Ames mutagenesis	+	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7571	75.71%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.5158	51.58%
skin sensitisation	-	0.7095	70.95%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.8934	89.34%
Acute Oral Toxicity (c)	II	0.4440	44.40%
Estrogen receptor binding	+	0.7557	75.57%
Androgen receptor binding	+	0.6988	69.88%
Thyroid receptor binding	+	0.5192	51.92%
Glucocorticoid receptor binding	-	0.4827	48.27%
Aromatase binding	+	0.5668	56.68%
PPAR gamma	+	0.7906	79.06%
Honey bee toxicity	-	0.8143	81.43%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9530	95.30%

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	97.59%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.65%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.79%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	88.35%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.66%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.58%	94.00%
CHEMBL230	P35354	Cyclooxygenase-2	82.46%	89.63%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.02%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.58%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15283757
• LOTUS: LTS0171028
• wikiData: Q77484300