Crassocolide E

Details

• Internal ID: fb1b6921-3536-4eba-a495-f7b5dad12077
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1S,3R,5R,8E,12E,15R)-3,8,12-trimethyl-16-methylidene-4,18-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
• SMILES (Canonical): CC1=CCCC(=CCC2C(CC3(C(O3)CC1)C)OC(=O)C2=C)C
• SMILES (Isomeric): C/C/1=C\CC/C(=C/C[C@H]2[C@H](C[C@@]3([C@H](O3)CC1)C)OC(=O)C2=C)/C
• InChI: InChI=1S/C20H28O3/c1-13-6-5-7-14(2)9-11-18-20(4,23-18)12-17-16(10-8-13)15(3)19(21)22-17/h7-8,16-18H,3,5-6,9-12H2,1-2,4H3/b13-8+,14-7+/t16-,17+,18-,20-/m1/s1
• InChI Key: YOAADYNXXZGBQN-OPNQMTJSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 4.49
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9927	99.27%
Caco-2	+	0.7550	75.50%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5327	53.27%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.9440	94.40%
OATP1B3 inhibitior	+	0.9236	92.36%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.7500	75.00%
BSEP inhibitior	-	0.5715	57.15%
P-glycoprotein inhibitior	-	0.6393	63.93%
P-glycoprotein substrate	-	0.8393	83.93%
CYP3A4 substrate	+	0.6178	61.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8455	84.55%
CYP3A4 inhibition	-	0.8087	80.87%
CYP2C9 inhibition	-	0.8595	85.95%
CYP2C19 inhibition	-	0.8276	82.76%
CYP2D6 inhibition	-	0.9480	94.80%
CYP1A2 inhibition	+	0.8825	88.25%
CYP2C8 inhibition	-	0.6322	63.22%
CYP inhibitory promiscuity	-	0.9318	93.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5415	54.15%
Eye corrosion	-	0.9710	97.10%
Eye irritation	-	0.8871	88.71%
Skin irritation	+	0.5111	51.11%
Skin corrosion	-	0.8842	88.42%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7797	77.97%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.6062	60.62%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.7082	70.82%
Acute Oral Toxicity (c)	III	0.4999	49.99%
Estrogen receptor binding	-	0.4772	47.72%
Androgen receptor binding	+	0.6722	67.22%
Thyroid receptor binding	-	0.5688	56.88%
Glucocorticoid receptor binding	+	0.7107	71.07%
Aromatase binding	+	0.5330	53.30%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8284	82.84%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9854	98.54%

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	94.44%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.36%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.14%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.51%	93.40%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.76%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.04%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.25%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.67%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.30%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.63%	100.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.29%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.67%	89.00%
CHEMBL2581	P07339	Cathepsin D	82.14%	98.95%
CHEMBL1871	P10275	Androgen Receptor	81.85%	96.43%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.79%	93.99%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.24%	95.89%

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: 11995175
• NPASS: NPC70400
• LOTUS: LTS0161349
• wikiData: Q105351197