Manginoid G

Details

• Internal ID: 6a71a7c3-2069-4359-b259-0c0ff8daca1d
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1S,3S,6R,7S,9S,10R)-6,7-dihydroxy-9,13-dimethyl-4,8-dioxapentacyclo[7.6.1.13,6.01,7.010,14]heptadec-13-en-2-one
• SMILES (Canonical): CC1=C2CC34CC(C2CC1)(OC3(C5(CC(C4=O)OC5)O)O)C
• SMILES (Isomeric): CC1=C2C[C@@]34C[C@@]([C@@H]2CC1)(O[C@@]3([C@]5(C[C@@H](C4=O)OC5)O)O)C
• InChI: InChI=1S/C17H22O5/c1-9-3-4-11-10(9)5-15-7-14(11,2)22-17(15,20)16(19)6-12(13(15)18)21-8-16/h11-12,19-20H,3-8H2,1-2H3/t11-,12+,14+,15+,16-,17+/m1/s1
• InChI Key: JSHVBRIPINRJRD-WOUMZJHPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₅
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.14672380 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): 1.07
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9803	98.03%
Caco-2	+	0.5568	55.68%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8351	83.51%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.9151	91.51%
OATP1B3 inhibitior	+	0.9682	96.82%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9079	90.79%
P-glycoprotein inhibitior	-	0.9275	92.75%
P-glycoprotein substrate	-	0.7428	74.28%
CYP3A4 substrate	+	0.6541	65.41%
CYP2C9 substrate	-	0.8065	80.65%
CYP2D6 substrate	-	0.8454	84.54%
CYP3A4 inhibition	-	0.8634	86.34%
CYP2C9 inhibition	-	0.8552	85.52%
CYP2C19 inhibition	-	0.8895	88.95%
CYP2D6 inhibition	-	0.9311	93.11%
CYP1A2 inhibition	-	0.8209	82.09%
CYP2C8 inhibition	-	0.7559	75.59%
CYP inhibitory promiscuity	-	0.9647	96.47%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.4262	42.62%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.7051	70.51%
Skin irritation	+	0.5844	58.44%
Skin corrosion	-	0.9286	92.86%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6388	63.88%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5043	50.43%
skin sensitisation	-	0.8868	88.68%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.7741	77.41%
Acute Oral Toxicity (c)	III	0.3934	39.34%
Estrogen receptor binding	+	0.7205	72.05%
Androgen receptor binding	+	0.7651	76.51%
Thyroid receptor binding	+	0.6526	65.26%
Glucocorticoid receptor binding	+	0.8513	85.13%
Aromatase binding	+	0.7322	73.22%
PPAR gamma	+	0.5333	53.33%
Honey bee toxicity	-	0.8621	86.21%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9873	98.73%

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	94.99%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.35%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.21%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.30%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.18%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.02%	96.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.64%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.01%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.74%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.57%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.17%	97.25%
CHEMBL1871	P10275	Androgen Receptor	80.88%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591104
• LOTUS: LTS0260521
• wikiData: Q105134362