Populene D

Details

• Internal ID: 7144ba4a-ef02-48b0-9cf4-3958461fab1e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,6R)-1,4,4,6,9-pentamethyl-1,2,5,6-tetrahydrobenzo[f]isochromene-7,8-diol
• SMILES (Canonical): CC1CC2=C(C(COC2(C)C)C)C3=C1C(=C(C(=C3)C)O)O
• SMILES (Isomeric): C[C@@H]1CC2=C([C@H](COC2(C)C)C)C3=C1C(=C(C(=C3)C)O)O
• InChI: InChI=1S/C18H24O3/c1-9-7-13-14(11(3)8-21-18(13,4)5)12-6-10(2)16(19)17(20)15(9)12/h6,9,11,19-20H,7-8H2,1-5H3/t9-,11+/m1/s1
• InChI Key: YOBSVKZWAVNACF-KOLCDFICSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₃
• Molecular Weight: 288.40 g/mol
• Exact Mass: 288.17254462 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 4.11
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• CHEMBL462118

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9857	98.57%
Caco-2	+	0.7998	79.98%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7592	75.92%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.8561	85.61%
OATP1B3 inhibitior	+	0.9722	97.22%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7822	78.22%
P-glycoprotein inhibitior	-	0.9179	91.79%
P-glycoprotein substrate	-	0.6996	69.96%
CYP3A4 substrate	+	0.5618	56.18%
CYP2C9 substrate	-	0.5954	59.54%
CYP2D6 substrate	-	0.7048	70.48%
CYP3A4 inhibition	-	0.8298	82.98%
CYP2C9 inhibition	+	0.6130	61.30%
CYP2C19 inhibition	+	0.6704	67.04%
CYP2D6 inhibition	-	0.7226	72.26%
CYP1A2 inhibition	+	0.7485	74.85%
CYP2C8 inhibition	-	0.6962	69.62%
CYP inhibitory promiscuity	+	0.6534	65.34%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6419	64.19%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.5931	59.31%
Skin irritation	-	0.7123	71.23%
Skin corrosion	-	0.9173	91.73%
Ames mutagenesis	+	0.5292	52.92%
Human Ether-a-go-go-Related Gene inhibition	-	0.3938	39.38%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.6198	61.98%
skin sensitisation	-	0.7156	71.56%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.5980	59.80%
Acute Oral Toxicity (c)	III	0.6818	68.18%
Estrogen receptor binding	-	0.4799	47.99%
Androgen receptor binding	+	0.6671	66.71%
Thyroid receptor binding	+	0.7821	78.21%
Glucocorticoid receptor binding	+	0.7440	74.40%
Aromatase binding	-	0.7195	71.95%
PPAR gamma	-	0.5131	51.31%
Honey bee toxicity	-	0.8598	85.98%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9939	99.39%

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	99.01%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	92.70%	91.49%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.64%	92.94%
CHEMBL2581	P07339	Cathepsin D	90.24%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.64%	86.33%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.36%	85.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.67%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.51%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.51%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.41%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.40%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.18%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.25%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.10%	90.71%

Plants that contains it

• Thespesia populnea

Cross-Links

• PubChem: 24970698
• LOTUS: LTS0245208
• wikiData: Q105351233