Crassocolide F

Details

• Internal ID: 47ce4cff-569e-4870-8062-2c2ea4f15836
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: [(1S,3R,5R,8E,11R,12E,15R)-3,8,12-trimethyl-16-methylidene-17-oxo-4,18-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-11-yl] acetate
• SMILES (Canonical): CC1=CCC(C(=CCC2C(CC3(C(O3)CC1)C)OC(=O)C2=C)C)OC(=O)C
• SMILES (Isomeric): C/C/1=C\C[C@H](/C(=C/C[C@H]2[C@H](C[C@@]3([C@H](O3)CC1)C)OC(=O)C2=C)/C)OC(=O)C
• InChI: InChI=1S/C22H30O5/c1-13-6-10-18(25-16(4)23)14(2)8-9-17-15(3)21(24)26-19(17)12-22(5)20(27-22)11-7-13/h6,8,17-20H,3,7,9-12H2,1-2,4-5H3/b13-6+,14-8+/t17-,18-,19+,20-,22-/m1/s1
• InChI Key: RMBPSPOHCQUDAH-YKLLXGSJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₅
• Molecular Weight: 374.50 g/mol
• Exact Mass: 374.20932405 g/mol
• Topological Polar Surface Area (TPSA): 65.10 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 4.03
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• CHEMBL464817

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9845	98.45%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6348	63.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9049	90.49%
OATP1B3 inhibitior	+	0.8390	83.90%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.7692	76.92%
P-glycoprotein inhibitior	+	0.6101	61.01%
P-glycoprotein substrate	-	0.6637	66.37%
CYP3A4 substrate	+	0.6718	67.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8860	88.60%
CYP3A4 inhibition	-	0.6936	69.36%
CYP2C9 inhibition	-	0.8165	81.65%
CYP2C19 inhibition	-	0.8435	84.35%
CYP2D6 inhibition	-	0.9483	94.83%
CYP1A2 inhibition	+	0.7159	71.59%
CYP2C8 inhibition	+	0.5217	52.17%
CYP inhibitory promiscuity	-	0.9339	93.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5705	57.05%
Eye corrosion	-	0.9750	97.50%
Eye irritation	-	0.8725	87.25%
Skin irritation	-	0.5196	51.96%
Skin corrosion	-	0.8697	86.97%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6792	67.92%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.7299	72.99%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.6237	62.37%
Acute Oral Toxicity (c)	III	0.5122	51.22%
Estrogen receptor binding	+	0.8201	82.01%
Androgen receptor binding	+	0.6541	65.41%
Thyroid receptor binding	-	0.5976	59.76%
Glucocorticoid receptor binding	+	0.8122	81.22%
Aromatase binding	+	0.6431	64.31%
PPAR gamma	+	0.5634	56.34%
Honey bee toxicity	-	0.7575	75.75%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9931	99.31%

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	96.39%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.26%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.88%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.95%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.76%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.26%	96.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.94%	93.03%
CHEMBL2581	P07339	Cathepsin D	87.60%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.58%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.28%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.69%	91.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.74%	95.56%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.66%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.64%	97.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.78%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.48%	97.09%

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: 11995282
• NPASS: NPC141810
• LOTUS: LTS0063407
• wikiData: Q105240693