Crassocolide D

Details

• Internal ID: 0038ff24-74bf-43af-8cff-8c72f60de7c7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones > Cembranolides
• IUPAC Name: (3aR,5S,6R,9E,13E,15aS)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one
• SMILES (Canonical): CC1=CCCC(C(CC2C(CC(=CCC1)C)OC(=O)C2=C)O)(C)O
• SMILES (Isomeric): C/C/1=C\CC[C@@]([C@H](C[C@H]2[C@H](C/C(=C/CC1)/C)OC(=O)C2=C)O)(C)O
• InChI: InChI=1S/C20H30O4/c1-13-7-5-8-14(2)11-17-16(15(3)19(22)24-17)12-18(21)20(4,23)10-6-9-13/h8-9,16-18,21,23H,3,5-7,10-12H2,1-2,4H3/b13-9+,14-8+/t16-,17+,18+,20-/m1/s1
• InChI Key: HZAPTPBMBOIGCM-SFQXUBQZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.44
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• CHEMBL516995

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9687	96.87%
Caco-2	+	0.6490	64.90%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6404	64.04%
OATP2B1 inhibitior	-	0.8637	86.37%
OATP1B1 inhibitior	+	0.9231	92.31%
OATP1B3 inhibitior	+	0.8930	89.30%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6821	68.21%
BSEP inhibitior	-	0.7121	71.21%
P-glycoprotein inhibitior	-	0.7946	79.46%
P-glycoprotein substrate	-	0.8458	84.58%
CYP3A4 substrate	+	0.6185	61.85%
CYP2C9 substrate	-	0.8087	80.87%
CYP2D6 substrate	-	0.8486	84.86%
CYP3A4 inhibition	-	0.6805	68.05%
CYP2C9 inhibition	-	0.8231	82.31%
CYP2C19 inhibition	-	0.7057	70.57%
CYP2D6 inhibition	-	0.9392	93.92%
CYP1A2 inhibition	+	0.5391	53.91%
CYP2C8 inhibition	-	0.5851	58.51%
CYP inhibitory promiscuity	-	0.9661	96.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5866	58.66%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.9270	92.70%
Skin irritation	+	0.6276	62.76%
Skin corrosion	-	0.9110	91.10%
Ames mutagenesis	-	0.5954	59.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7204	72.04%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6574	65.74%
skin sensitisation	-	0.7726	77.26%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.7064	70.64%
Acute Oral Toxicity (c)	III	0.4430	44.30%
Estrogen receptor binding	+	0.6454	64.54%
Androgen receptor binding	+	0.5396	53.96%
Thyroid receptor binding	+	0.5548	55.48%
Glucocorticoid receptor binding	+	0.7997	79.97%
Aromatase binding	-	0.5219	52.19%
PPAR gamma	+	0.5732	57.32%
Honey bee toxicity	-	0.8191	81.91%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9837	98.37%

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	96.62%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.49%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.14%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.50%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.93%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.62%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	88.25%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.36%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	87.24%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.56%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.22%	86.33%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.27%	96.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.04%	93.03%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.38%	96.61%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.30%	91.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.37%	89.00%

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: 11995281
• NPASS: NPC202672
• LOTUS: LTS0139223
• wikiData: Q105035570