(1S,4R,6S,7E,11R,12S)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde

Details

• Internal ID: 17919fcb-9a30-4e97-8200-013c2402aa98
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: (1S,4R,6S,7E,11R,12S)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde
• SMILES (Canonical): CC1=CC2C(C2(C)C)CCC3(C(CC1)C(C4=C(C(=C(C(=C4O3)C=O)O)C=O)O)CC(C)C)C
• SMILES (Isomeric): C/C/1=C\[C@H]2[C@H](C2(C)C)CC[C@]3([C@H](CC1)[C@@H](C4=C(C(=C(C(=C4O3)C=O)O)C=O)O)CC(C)C)C
• InChI: InChI=1S/C28H38O5/c1-15(2)11-17-20-8-7-16(3)12-22-21(27(22,4)5)9-10-28(20,6)33-26-19(14-30)24(31)18(13-29)25(32)23(17)26/h12-15,17,20-22,31-32H,7-11H2,1-6H3/b16-12+/t17-,20+,21+,22-,28-/m0/s1
• InChI Key: AGTXIGWLMDUUMQ-CAWNTQMTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₈O₅
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.27192431 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 6.41
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9698	96.98%
Caco-2	-	0.5373	53.73%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7671	76.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7858	78.58%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9273	92.73%
P-glycoprotein inhibitior	+	0.6558	65.58%
P-glycoprotein substrate	-	0.5757	57.57%
CYP3A4 substrate	+	0.6747	67.47%
CYP2C9 substrate	-	0.7875	78.75%
CYP2D6 substrate	-	0.7911	79.11%
CYP3A4 inhibition	+	0.5250	52.50%
CYP2C9 inhibition	-	0.6688	66.88%
CYP2C19 inhibition	-	0.6766	67.66%
CYP2D6 inhibition	-	0.8783	87.83%
CYP1A2 inhibition	+	0.6671	66.71%
CYP2C8 inhibition	+	0.6108	61.08%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7431	74.31%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.9123	91.23%
Skin irritation	-	0.6621	66.21%
Skin corrosion	-	0.9355	93.55%
Ames mutagenesis	-	0.7454	74.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8223	82.23%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5394	53.94%
skin sensitisation	-	0.7539	75.39%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.8260	82.60%
Acute Oral Toxicity (c)	III	0.5036	50.36%
Estrogen receptor binding	+	0.8515	85.15%
Androgen receptor binding	+	0.7821	78.21%
Thyroid receptor binding	+	0.6523	65.23%
Glucocorticoid receptor binding	+	0.9125	91.25%
Aromatase binding	+	0.7099	70.99%
PPAR gamma	+	0.7206	72.06%
Honey bee toxicity	-	0.8375	83.75%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9960	99.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.08%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.77%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.32%	91.11%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	91.90%	95.34%
CHEMBL2581	P07339	Cathepsin D	91.29%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.88%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.24%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.75%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.85%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.40%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	85.05%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.94%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	84.55%	94.73%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.16%	93.99%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.09%	96.90%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.85%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.60%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.49%	93.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.48%	89.05%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.55%	90.24%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.01%	93.40%

Plants that contains it

• Eucalyptus globulus
• Eucalyptus incrassata

Cross-Links

• PubChem: 10049634
• LOTUS: LTS0228753
• wikiData: Q104912040