Rondeletia panamensis B805044K036

Details

• Internal ID: e2823940-a562-4892-be01-e9041e540386
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 7-ethenyl-3,10-dihydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one
• SMILES (Canonical): CC1(CCC2(C(C1)CC(C3(C2C=C(C(=O)C34CO4)O)C)O)C)C=C
• SMILES (Isomeric): CC1(CCC2(C(C1)CC(C3(C2C=C(C(=O)C34CO4)O)C)O)C)C=C
• InChI: InChI=1S/C20H28O4/c1-5-17(2)6-7-18(3)12(10-17)8-15(22)19(4)14(18)9-13(21)16(23)20(19)11-24-20/h5,9,12,14-15,21-22H,1,6-8,10-11H2,2-4H3
• InChI Key: YGXZAAJJEMEZOB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 70.10 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.17
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• NSC306224
• NSC-282703
• NSC-306224
• RONDELETIA PANAMENSIS B805044K036

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9780	97.80%
Caco-2	+	0.6901	69.01%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6390	63.90%
OATP2B1 inhibitior	-	0.8635	86.35%
OATP1B1 inhibitior	+	0.8827	88.27%
OATP1B3 inhibitior	+	0.9554	95.54%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5792	57.92%
BSEP inhibitior	-	0.8865	88.65%
P-glycoprotein inhibitior	-	0.8587	85.87%
P-glycoprotein substrate	-	0.7340	73.40%
CYP3A4 substrate	+	0.6478	64.78%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.8601	86.01%
CYP3A4 inhibition	-	0.7018	70.18%
CYP2C9 inhibition	-	0.8300	83.00%
CYP2C19 inhibition	-	0.8207	82.07%
CYP2D6 inhibition	-	0.9398	93.98%
CYP1A2 inhibition	-	0.6081	60.81%
CYP2C8 inhibition	-	0.6471	64.71%
CYP inhibitory promiscuity	-	0.9488	94.88%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6179	61.79%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.9045	90.45%
Skin irritation	+	0.5075	50.75%
Skin corrosion	-	0.9406	94.06%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7776	77.76%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	-	0.7986	79.86%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.7414	74.14%
Acute Oral Toxicity (c)	III	0.6013	60.13%
Estrogen receptor binding	+	0.6943	69.43%
Androgen receptor binding	+	0.6168	61.68%
Thyroid receptor binding	+	0.6990	69.90%
Glucocorticoid receptor binding	+	0.7381	73.81%
Aromatase binding	+	0.7238	72.38%
PPAR gamma	-	0.6944	69.44%
Honey bee toxicity	-	0.7257	72.57%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9767	97.67%

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	99.04%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.32%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	95.95%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.56%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.84%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	90.10%	94.75%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.84%	93.40%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.54%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.38%	96.09%
CHEMBL259	P32245	Melanocortin receptor 4	85.43%	95.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.41%	99.23%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.07%	91.38%

Plants that contains it

• Rondeletia panamensis

Cross-Links

• PubChem: 323328
• LOTUS: LTS0068981
• wikiData: Q105348307