Rel-Oxyphyllanene E

Details

• Internal ID: de42f03e-76c3-4996-83d7-b779e9b08dda
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: (2R,4aR,7S,8aR)-4a-methyl-8-methylidene-2-prop-1-en-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalene-2,7-diol
• SMILES (Canonical): CC(=C)C1(CCC2(CCC(C(=C)C2C1)O)C)O
• SMILES (Isomeric): CC(=C)[C@]1(CC[C@]2(CC[C@@H](C(=C)[C@@H]2C1)O)C)O
• InChI: InChI=1S/C15H24O2/c1-10(2)15(17)8-7-14(4)6-5-13(16)11(3)12(14)9-15/h12-13,16-17H,1,3,5-9H2,2,4H3/t12-,13-,14+,15+/m0/s1
• InChI Key: HMYKTCAHZPOVHL-BYNSBNAKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.81
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL1949798

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.6905	69.05%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4902	49.02%
OATP2B1 inhibitior	-	0.8492	84.92%
OATP1B1 inhibitior	+	0.9476	94.76%
OATP1B3 inhibitior	+	0.9460	94.60%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6099	60.99%
BSEP inhibitior	-	0.9023	90.23%
P-glycoprotein inhibitior	-	0.9597	95.97%
P-glycoprotein substrate	-	0.7935	79.35%
CYP3A4 substrate	+	0.5562	55.62%
CYP2C9 substrate	-	0.5811	58.11%
CYP2D6 substrate	-	0.7340	73.40%
CYP3A4 inhibition	-	0.6526	65.26%
CYP2C9 inhibition	-	0.9101	91.01%
CYP2C19 inhibition	-	0.7244	72.44%
CYP2D6 inhibition	-	0.9302	93.02%
CYP1A2 inhibition	-	0.7231	72.31%
CYP2C8 inhibition	-	0.9062	90.62%
CYP inhibitory promiscuity	-	0.8026	80.26%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5146	51.46%
Eye corrosion	-	0.9880	98.80%
Eye irritation	+	0.6797	67.97%
Skin irritation	-	0.5250	52.50%
Skin corrosion	-	0.9442	94.42%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5495	54.95%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5143	51.43%
skin sensitisation	+	0.6018	60.18%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.6646	66.46%
Acute Oral Toxicity (c)	III	0.7518	75.18%
Estrogen receptor binding	-	0.7981	79.81%
Androgen receptor binding	-	0.6962	69.62%
Thyroid receptor binding	-	0.7178	71.78%
Glucocorticoid receptor binding	+	0.5464	54.64%
Aromatase binding	-	0.6025	60.25%
PPAR gamma	-	0.8116	81.16%
Honey bee toxicity	-	0.8617	86.17%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9889	98.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.98%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	91.83%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.53%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	90.87%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.16%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.84%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.10%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.41%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.96%	91.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.30%	93.03%
CHEMBL259	P32245	Melanocortin receptor 4	81.61%	95.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.38%	94.45%
CHEMBL1977	P11473	Vitamin D receptor	81.13%	99.43%
CHEMBL2581	P07339	Cathepsin D	80.47%	98.95%

Plants that contains it

• Aconitum contortum
• Ageratum houstonianum
• Alpinia oxyphylla
• Alpinia zerumbet
• Alstonia spectabilis
• Arnica parryi
• Buxus hildebrandtii
• Callicarpa acuminata
• Ceriops tagal
• Cotinus coggygria
• Croton geayi
• Cymopterus terebinthinus
• Dalbergia nitidula
• Drypetes tessmanniana
• Echinacea simulata
• Eremurus chinensis
• Escontria chiotilla
• Eucryphia cordifolia
• Gratiola officinalis
• Hypericum reptans
• Kalanchoe integra
• Kniphofia foliosa
• Melaleuca rugulosa
• Neolitsea villosa
• Nicoteba betonica
• Pachygone dasycarpa
• Petunia axillaris
• Rubus laciniatus
• Salvia officinalis subsp. lavandulifolia
• Saussurea salicifolia
• Strychnos amazonica
• Uncaria africana
• Uvaria lucida
• Viguiera pinnatilobata

Cross-Links

• PubChem: 57400339
• NPASS: NPC245795
• LOTUS: LTS0015634
• wikiData: Q105030749