Epilubimin

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	b8caf7c5-7d6b-414f-9e68-6b53feee5823
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name	(3R,5S,6R,8S,10R)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carbaldehyde
SMILES (Canonical)	CC1CC(CC(C12CCC(C2)C(=C)C)C=O)O
SMILES (Isomeric)	C[C@@H]1C[C@@H](C[C@H]([C@]12CC[C@H](C2)C(=C)C)C=O)O
InChI	InChI=1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13+,14+,15+/m1/s1
InChI Key	CEVNHRPKRNTGKO-MRLBHPIUSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₂₄O₂
Molecular Weight	236.35 g/mol
Exact Mass	236.177630004 g/mol
Topological Polar Surface Area (TPSA)	37.30 Å²
XlogP	3.40
Atomic LogP (AlogP)	2.95
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	2

Synonyms

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10-Epilubimin

64024-09-5

UNII-24D0Q93GYZ

24D0Q93GYZ

(3R,5S,6R,8S,10R)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carbaldehyde

Spiro(4.5)decane-6-carboxaldehyde, 8-hydroxy-10-methyl-2-(1-methylethenyl)-, (2R,5S,6R,8S,10R)-

Epilubimine

CHEMBL2270656

CHEBI:173708

DTXSID001122409

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.6631	66.31%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4746	47.46%
OATP2B1 inhibitior	-	0.8502	85.02%
OATP1B1 inhibitior	+	0.9303	93.03%
OATP1B3 inhibitior	+	0.9256	92.56%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.7019	70.19%
P-glycoprotein inhibitior	-	0.9206	92.06%
P-glycoprotein substrate	-	0.7413	74.13%
CYP3A4 substrate	+	0.5727	57.27%
CYP2C9 substrate	-	0.8201	82.01%
CYP2D6 substrate	-	0.7920	79.20%
CYP3A4 inhibition	-	0.8175	81.75%
CYP2C9 inhibition	-	0.9466	94.66%
CYP2C19 inhibition	-	0.8894	88.94%
CYP2D6 inhibition	-	0.9503	95.03%
CYP1A2 inhibition	-	0.8401	84.01%
CYP2C8 inhibition	-	0.8994	89.94%
CYP inhibitory promiscuity	-	0.9702	97.02%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5230	52.30%
Eye corrosion	-	0.9605	96.05%
Eye irritation	-	0.8315	83.15%
Skin irritation	+	0.6893	68.93%
Skin corrosion	-	0.9737	97.37%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6931	69.31%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5177	51.77%
skin sensitisation	+	0.7711	77.11%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.5680	56.80%
Acute Oral Toxicity (c)	III	0.8066	80.66%
Estrogen receptor binding	-	0.5413	54.13%
Androgen receptor binding	-	0.6404	64.04%
Thyroid receptor binding	-	0.6229	62.29%
Glucocorticoid receptor binding	-	0.4850	48.50%
Aromatase binding	-	0.6766	67.66%
PPAR gamma	-	0.6864	68.64%
Honey bee toxicity	-	0.7092	70.92%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9564	95.64%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.00%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.07%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.86%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.84%	82.69%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.45%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.22%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	86.02%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.90%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	84.45%	91.19%
CHEMBL1871	P10275	Androgen Receptor	81.09%	96.43%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.99%	95.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.59%	93.04%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Dracaena cochinchinensis