Crassocolide N

Details

• Internal ID: 61fafb86-53e5-47a9-8d94-148ed340ab2e
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1S,3R,5R,9E,13E,15S)-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-9,13-diene-6,17-dione
• SMILES (Canonical): CC1=CCCC(=CC2C(CC3C(O3)(C(=O)CC1)C)C(=C)C(=O)O2)C
• SMILES (Isomeric): C/C/1=C\CC/C(=C/[C@H]2[C@@H](C[C@@H]3[C@@](O3)(C(=O)CC1)C)C(=C)C(=O)O2)/C
• InChI: InChI=1S/C20H26O4/c1-12-6-5-7-13(2)10-16-15(14(3)19(22)23-16)11-18-20(4,24-18)17(21)9-8-12/h6,10,15-16,18H,3,5,7-9,11H2,1-2,4H3/b12-6+,13-10+/t15-,16-,18+,20-/m0/s1
• InChI Key: ILCUERQVXPYPHC-VCQFRWONSA-N
• Popularity: 1 reference 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: 2.50
• Atomic LogP (AlogP): 3.67
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• CHEMBL1923744

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9816	98.16%
Caco-2	+	0.6574	65.74%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6236	62.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9203	92.03%
OATP1B3 inhibitior	+	0.9330	93.30%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.5543	55.43%
P-glycoprotein inhibitior	-	0.5903	59.03%
P-glycoprotein substrate	-	0.8468	84.68%
CYP3A4 substrate	+	0.6335	63.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8744	87.44%
CYP3A4 inhibition	-	0.7719	77.19%
CYP2C9 inhibition	-	0.8819	88.19%
CYP2C19 inhibition	-	0.8961	89.61%
CYP2D6 inhibition	-	0.9488	94.88%
CYP1A2 inhibition	+	0.7550	75.50%
CYP2C8 inhibition	+	0.4853	48.53%
CYP inhibitory promiscuity	-	0.9639	96.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5317	53.17%
Eye corrosion	-	0.9766	97.66%
Eye irritation	-	0.8662	86.62%
Skin irritation	+	0.5147	51.47%
Skin corrosion	-	0.8465	84.65%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4348	43.48%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6551	65.51%
skin sensitisation	-	0.7428	74.28%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5785	57.85%
Acute Oral Toxicity (c)	III	0.5506	55.06%
Estrogen receptor binding	+	0.5464	54.64%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5512	55.12%
Glucocorticoid receptor binding	+	0.6704	67.04%
Aromatase binding	-	0.5775	57.75%
PPAR gamma	+	0.5542	55.42%
Honey bee toxicity	-	0.7606	76.06%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9893	98.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.19%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.13%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.06%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	90.93%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.88%	97.09%
CHEMBL230	P35354	Cyclooxygenase-2	88.90%	89.63%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.86%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.52%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.92%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.93%	96.61%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.83%	100.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.35%	85.11%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.87%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.67%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	80.26%	94.73%

Plants that contains it

• Acanthosyris spinescens
• Agrimonia eupatoria
• Alluaudia humbertii
• Alstonia lanceolifera
• Campanula medium
• Echinops spinosissimus
• Eruca vesicaria
• Euphorbia nivulia
• Gleditsia triacanthos
• Hedyotis lawsoniae
• Hemionitis tenuifolia
• Humboldtia laurifolia
• Hyalosperma glutinosum
• Ilex macropoda
• Lycium cestroides
• Lycopodiella cernua
• Magnolia salicifolia
• Paepalanthus hilairei
• Pieris formosa
• Pterocaulon alopecuroides
• Rhabdodendron amazonicum
• Selaginella uncinata
• Senna siamea
• Seriphidium caerulescens subsp. caerulescens
• Sloanea zuliaensis
• Tetracera rosiflora
• Teucrium montanum
• Tillandsia fragrans
• Uvariopsis tripetala

Cross-Links

• PubChem: 54764414
• NPASS: NPC20713
• LOTUS: LTS0118240
• wikiData: Q105115096