Creolophin E

Details

• Internal ID: 078696dc-edb7-4f74-860a-4ae266fee7a5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,3S,4R,6R,8S,9S,12S)-8-hydroxy-6,9-dimethyl-10-methylidene-5,13-dioxapentacyclo[7.4.0.01,12.03,8.04,6]tridecane-7,11-dione
• SMILES (Canonical): CC12C(O1)C3CC45C(O4)C(=O)C(=C)C5(C3(C2=O)O)C
• SMILES (Isomeric): C[C@]12[C@H](O1)[C@@H]3C[C@]45[C@H](O4)C(=O)C(=C)[C@]5([C@@]3(C2=O)O)C
• InChI: InChI=1S/C14H14O5/c1-5-7(15)9-13(19-9)4-6-8-11(2,18-8)10(16)14(6,17)12(5,13)3/h6,8-9,17H,1,4H2,2-3H3/t6-,8+,9+,11+,12+,13+,14+/m0/s1
• InChI Key: MFLYBKOKOKIVOU-SGLIKCFUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₅
• Molecular Weight: 262.26 g/mol
• Exact Mass: 262.08412354 g/mol
• Topological Polar Surface Area (TPSA): 79.40 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): -0.24
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9753	97.53%
Caco-2	-	0.6522	65.22%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6887	68.87%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9460	94.60%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9052	90.52%
BSEP inhibitior	-	0.9665	96.65%
P-glycoprotein inhibitior	-	0.9134	91.34%
P-glycoprotein substrate	-	0.8589	85.89%
CYP3A4 substrate	+	0.5899	58.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8483	84.83%
CYP3A4 inhibition	+	0.5254	52.54%
CYP2C9 inhibition	-	0.8441	84.41%
CYP2C19 inhibition	-	0.8284	82.84%
CYP2D6 inhibition	-	0.9268	92.68%
CYP1A2 inhibition	-	0.8082	80.82%
CYP2C8 inhibition	-	0.8816	88.16%
CYP inhibitory promiscuity	-	0.8825	88.25%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5882	58.82%
Eye corrosion	-	0.9847	98.47%
Eye irritation	-	0.9002	90.02%
Skin irritation	-	0.5678	56.78%
Skin corrosion	-	0.8513	85.13%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8304	83.04%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.5908	59.08%
skin sensitisation	-	0.6963	69.63%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.7564	75.64%
Acute Oral Toxicity (c)	I	0.3291	32.91%
Estrogen receptor binding	+	0.7611	76.11%
Androgen receptor binding	+	0.7154	71.54%
Thyroid receptor binding	+	0.5622	56.22%
Glucocorticoid receptor binding	+	0.6626	66.26%
Aromatase binding	+	0.5305	53.05%
PPAR gamma	-	0.4915	49.15%
Honey bee toxicity	-	0.8827	88.27%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9129	91.29%

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	94.26%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.17%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.58%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.41%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.58%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.69%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.43%	85.14%

Plants that contains it

• Artemisia afra
• Artemisia ludoviciana

Cross-Links

• PubChem: 24746054
• LOTUS: LTS0252905
• wikiData: Q105249203