Gelomulide C

Details

• Internal ID: cc239120-0f81-4adb-abf6-996a0ead2a89
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (1S,3R,8R,10S,11R,16S)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-ene-6,14-dione
• SMILES (Canonical): CC1=C2C(CC3C4(CCC(=O)C(C4CCC35C2O5)(C)C)C)OC1=O
• SMILES (Isomeric): CC1=C2[C@@H](C[C@H]3[C@@]4(CCC(=O)C([C@H]4CC[C@@]35[C@@H]2O5)(C)C)C)OC1=O
• InChI: InChI=1S/C20H26O4/c1-10-15-11(23-17(10)22)9-13-19(4)7-6-14(21)18(2,3)12(19)5-8-20(13)16(15)24-20/h11-13,16H,5-9H2,1-4H3/t11-,12-,13+,16-,19-,20+/m1/s1
• InChI Key: KZEKXJLGTKNXIP-CDDCSLGMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₄
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.18310931 g/mol
• Topological Polar Surface Area (TPSA): 55.90 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 3.19
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 122537-61-5

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.7728	77.28%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7617	76.17%
OATP2B1 inhibitior	-	0.8663	86.63%
OATP1B1 inhibitior	+	0.8981	89.81%
OATP1B3 inhibitior	+	0.9725	97.25%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.5793	57.93%
P-glycoprotein inhibitior	+	0.6281	62.81%
P-glycoprotein substrate	-	0.8133	81.33%
CYP3A4 substrate	+	0.6434	64.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8918	89.18%
CYP3A4 inhibition	-	0.7839	78.39%
CYP2C9 inhibition	-	0.8018	80.18%
CYP2C19 inhibition	-	0.8725	87.25%
CYP2D6 inhibition	-	0.9503	95.03%
CYP1A2 inhibition	-	0.5969	59.69%
CYP2C8 inhibition	-	0.7142	71.42%
CYP inhibitory promiscuity	-	0.9104	91.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4990	49.90%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.8998	89.98%
Skin irritation	-	0.5318	53.18%
Skin corrosion	-	0.8630	86.30%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6730	67.30%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.7155	71.55%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.5229	52.29%
Acute Oral Toxicity (c)	III	0.5265	52.65%
Estrogen receptor binding	+	0.8636	86.36%
Androgen receptor binding	+	0.6282	62.82%
Thyroid receptor binding	+	0.7941	79.41%
Glucocorticoid receptor binding	+	0.8858	88.58%
Aromatase binding	+	0.6026	60.26%
PPAR gamma	+	0.7773	77.73%
Honey bee toxicity	-	0.7993	79.93%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9969	99.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	90.66%	97.09%
CHEMBL4302	P08183	P-glycoprotein 1	90.15%	92.98%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.12%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.94%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.22%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.69%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.54%	94.00%
CHEMBL230	P35354	Cyclooxygenase-2	82.30%	89.63%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.27%	93.04%
CHEMBL259	P32245	Melanocortin receptor 4	80.76%	95.38%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	80.42%	88.42%
CHEMBL1937	Q92769	Histone deacetylase 2	80.30%	94.75%

Plants that contains it

• Strychnos nux-vomica
• Suregada multiflora

Cross-Links

• PubChem: 14286066
• NPASS: NPC205296
• LOTUS: LTS0179741
• wikiData: Q105148109