Grandifloracin

Details

• Internal ID: 651b8d81-0e6f-4452-b801-1684f361e7d9
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(1S,2S,6R,7R,8R,9R)-6-(benzoyloxymethyl)-6,9-dihydroxy-5,10-dioxo-9-tricyclo[6.2.2.02,7]dodeca-3,11-dienyl]methyl benzoate
• InChI: InChI=1S/C28H24O8/c29-22-14-12-19-20-11-13-21(23(19)28(22,34)16-36-26(32)18-9-5-2-6-10-18)27(33,24(20)30)15-35-25(31)17-7-3-1-4-8-17/h1-14,19-21,23,33-34H,15-16H2/t19-,20+,21-,23-,27+,28-/m1/s1
• InChI Key: XXUFTPBMJHFXJE-MPGPANPZSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₄O₈
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.14711772 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.92
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• CHEMBL2063132
• NSC781430
• NSC-781430
• 1309879-60-4

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9605	96.05%
Caco-2	-	0.8452	84.52%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7813	78.13%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.9047	90.47%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8702	87.02%
P-glycoprotein inhibitior	+	0.7189	71.89%
P-glycoprotein substrate	-	0.8414	84.14%
CYP3A4 substrate	+	0.5704	57.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8921	89.21%
CYP3A4 inhibition	-	0.9316	93.16%
CYP2C9 inhibition	-	0.8102	81.02%
CYP2C19 inhibition	-	0.7113	71.13%
CYP2D6 inhibition	-	0.8738	87.38%
CYP1A2 inhibition	-	0.8463	84.63%
CYP2C8 inhibition	+	0.4593	45.93%
CYP inhibitory promiscuity	-	0.8563	85.63%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8832	88.32%
Carcinogenicity (trinary)	Non-required	0.5374	53.74%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.8336	83.36%
Skin irritation	-	0.8066	80.66%
Skin corrosion	-	0.9649	96.49%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6579	65.79%
Micronuclear	+	0.6018	60.18%
Hepatotoxicity	+	0.5056	50.56%
skin sensitisation	-	0.6439	64.39%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7016	70.16%
Acute Oral Toxicity (c)	III	0.7504	75.04%
Estrogen receptor binding	+	0.7326	73.26%
Androgen receptor binding	+	0.6252	62.52%
Thyroid receptor binding	+	0.5385	53.85%
Glucocorticoid receptor binding	+	0.6259	62.59%
Aromatase binding	+	0.5367	53.67%
PPAR gamma	+	0.5607	56.07%
Honey bee toxicity	-	0.8560	85.60%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9685	96.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	96.76%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.91%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.02%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.70%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.85%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.96%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.47%	98.95%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.56%	94.23%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.16%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.37%	82.69%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.05%	87.67%
CHEMBL5028	O14672	ADAM10	80.39%	97.50%

Plants that contains it

• Uvaria grandiflora
• Uvaria rufa

Cross-Links

• PubChem: 53362276
• LOTUS: LTS0076610
• wikiData: Q104399181