Palmarumycin C15

Details

• Internal ID: 77d98716-c436-4263-baa6-ddb99cc84832
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: (1'R,2'R,3'S,5'S,7'R,11'R)-spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-4,12-dioxatetracyclo[5.4.1.01,7.03,5]dodec-9-ene]-2',8',11'-triol
• SMILES (Canonical): C1=CC2=C3C(=C1)OC4(C5C(O5)C(C67C4(O6)C(C=CC7O)O)O)OC3=CC=C2
• SMILES (Isomeric): C1=CC2=C3C(=C1)OC4([C@@H]5[C@@H](O5)[C@H]([C@]67[C@]4(O6)C(C=C[C@H]7O)O)O)OC3=CC=C2
• InChI: InChI=1S/C20H16O7/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/h1-8,12-13,15-17,21-23H/t12-,13?,15+,16-,17+,18-,19-/m1/s1
• InChI Key: XYDXCACUXWHZSX-LYYLEWAKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₇
• Molecular Weight: 368.30 g/mol
• Exact Mass: 368.08960285 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.25
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8913	89.13%
Caco-2	-	0.7136	71.36%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4122	41.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9212	92.12%
OATP1B3 inhibitior	+	0.9360	93.60%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5744	57.44%
P-glycoprotein inhibitior	-	0.6975	69.75%
P-glycoprotein substrate	-	0.8671	86.71%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8180	81.80%
CYP2D6 substrate	-	0.7490	74.90%
CYP3A4 inhibition	-	0.6105	61.05%
CYP2C9 inhibition	-	0.8318	83.18%
CYP2C19 inhibition	-	0.7475	74.75%
CYP2D6 inhibition	-	0.8996	89.96%
CYP1A2 inhibition	-	0.8686	86.86%
CYP2C8 inhibition	-	0.6806	68.06%
CYP inhibitory promiscuity	-	0.7236	72.36%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4943	49.43%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.6400	64.00%
Skin irritation	-	0.5844	58.44%
Skin corrosion	-	0.9389	93.89%
Ames mutagenesis	+	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7267	72.67%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	-	0.5698	56.98%
skin sensitisation	-	0.6856	68.56%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.8006	80.06%
Acute Oral Toxicity (c)	III	0.4851	48.51%
Estrogen receptor binding	+	0.7143	71.43%
Androgen receptor binding	+	0.6783	67.83%
Thyroid receptor binding	+	0.7151	71.51%
Glucocorticoid receptor binding	+	0.6755	67.55%
Aromatase binding	+	0.6926	69.26%
PPAR gamma	+	0.8397	83.97%
Honey bee toxicity	-	0.7200	72.00%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.8916	89.16%

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	96.13%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.92%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	85.77%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.48%	95.56%
CHEMBL2581	P07339	Cathepsin D	84.33%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11726507
• LOTUS: LTS0148337
• wikiData: Q77559641