Ndjilohyahlipo-ctklgvqlsa-

Details

• Internal ID: e8dc9f06-5b2b-491f-ad0c-26cbc2201628
• Taxonomy: Phenylpropanoids and polyketides > Neoflavonoids > Pyranoneoflavonoids
• IUPAC Name: (3S,5R,15S,16R,17R)-15-hydroxy-4,4,16,17-tetramethyl-9-phenyl-6,12,18-trioxapentacyclo[12.4.0.02,7.03,5.08,13]octadeca-1(14),2(7),8(13),9-tetraen-11-one
• InChI: InChI=1S/C25H24O5/c1-11-12(2)28-23-17-19-24(25(19,3)4)30-21(17)16-14(13-8-6-5-7-9-13)10-15(26)29-22(16)18(23)20(11)27/h5-12,19-20,24,27H,1-4H3/t11-,12+,19-,20-,24+/m0/s1
• InChI Key: NDJILOHYAHLIPO-CTKLGVQLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₄O₅
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.16237386 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.79
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• SCHEMBL8702637
• NDJILOHYAHLIPO-CTKLGVQLSA-
• 4-hydroxy-2,3,10,10-tetramethyl-8-phenyl-(2R,3S,4S)-3,4,10,10a-tetrahydro-2H,6H,9aH-cyclopropa[4,5]furo[2,3-f]pyrano[2,3-h]chromen-6-one
• BDBM50029984
• InChI=1/C25H24O5/c1-11-12(2)28-23-17-19-24(25(19,3)4)30-21(17)16-14(13-8-6-5-7-9-13)10-15(26)29-22(16)18(23)20(11)27/h5-12,19-20,24,27H,1-4H3/t11-,12+,19-,20-,24+/m0/s1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9876	98.76%
Caco-2	+	0.5383	53.83%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8002	80.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8816	88.16%
OATP1B3 inhibitior	+	0.9211	92.11%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6753	67.53%
P-glycoprotein inhibitior	+	0.7919	79.19%
P-glycoprotein substrate	-	0.6649	66.49%
CYP3A4 substrate	+	0.5975	59.75%
CYP2C9 substrate	-	0.8217	82.17%
CYP2D6 substrate	-	0.8166	81.66%
CYP3A4 inhibition	-	0.5437	54.37%
CYP2C9 inhibition	+	0.7832	78.32%
CYP2C19 inhibition	+	0.5279	52.79%
CYP2D6 inhibition	-	0.8882	88.82%
CYP1A2 inhibition	-	0.5994	59.94%
CYP2C8 inhibition	+	0.5974	59.74%
CYP inhibitory promiscuity	-	0.6022	60.22%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.4239	42.39%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.7647	76.47%
Skin irritation	-	0.7199	71.99%
Skin corrosion	-	0.9590	95.90%
Ames mutagenesis	+	0.5036	50.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.5224	52.24%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8649	86.49%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7270	72.70%
Acute Oral Toxicity (c)	III	0.4217	42.17%
Estrogen receptor binding	+	0.8130	81.30%
Androgen receptor binding	+	0.8086	80.86%
Thyroid receptor binding	+	0.6844	68.44%
Glucocorticoid receptor binding	+	0.8383	83.83%
Aromatase binding	+	0.6695	66.95%
PPAR gamma	+	0.8136	81.36%
Honey bee toxicity	-	0.7679	76.79%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9826	98.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.48%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.23%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.10%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.80%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.08%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.56%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.53%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.32%	94.75%

Plants that contains it

• Calophyllum inophyllum

Cross-Links

• PubChem: 10319040
• NPASS: NPC108994
• LOTUS: LTS0108230
• wikiData: Q103786157