[4,5-Dihydroxy-6-[2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pentoxy]oxan-3-yl] 2-methyl-5-(6-oxo-4-prop-1-en-2-ylcyclohexen-1-yl)pent-2-enoate

Details

• Internal ID: b589fbd8-5d30-4633-9ed7-8a74abbac5fb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [4,5-dihydroxy-6-[2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pentoxy]oxan-3-yl] 2-methyl-5-(6-oxo-4-prop-1-en-2-ylcyclohexen-1-yl)pent-2-enoate
• SMILES (Canonical): CC(CCCC1=CCC(CC1)C(=C)C)COC2C(C(C(CO2)OC(=O)C(=CCCC3=CCC(CC3=O)C(=C)C)C)O)O
• SMILES (Isomeric): CC(CCCC1=CCC(CC1)C(=C)C)COC2C(C(C(CO2)OC(=O)C(=CCCC3=CCC(CC3=O)C(=C)C)C)O)O
• InChI: InChI=1S/C35H52O7/c1-22(2)27-15-13-26(14-16-27)11-7-9-24(5)20-40-35-33(38)32(37)31(21-41-35)42-34(39)25(6)10-8-12-28-17-18-29(23(3)4)19-30(28)36/h10,13,17,24,27,29,31-33,35,37-38H,1,3,7-9,11-12,14-16,18-21H2,2,4-6H3
• InChI Key: ZOAZAXICYHOXKH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₂O₇
• Molecular Weight: 584.80 g/mol
• Exact Mass: 584.37130399 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 6.31
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5944	59.44%
Caco-2	-	0.8331	83.31%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8889	88.89%
OATP2B1 inhibitior	-	0.7181	71.81%
OATP1B1 inhibitior	+	0.8576	85.76%
OATP1B3 inhibitior	+	0.8917	89.17%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.8947	89.47%
P-glycoprotein inhibitior	+	0.7308	73.08%
P-glycoprotein substrate	+	0.6753	67.53%
CYP3A4 substrate	+	0.6996	69.96%
CYP2C9 substrate	-	0.7968	79.68%
CYP2D6 substrate	-	0.9003	90.03%
CYP3A4 inhibition	-	0.6303	63.03%
CYP2C9 inhibition	-	0.8650	86.50%
CYP2C19 inhibition	-	0.7329	73.29%
CYP2D6 inhibition	-	0.9134	91.34%
CYP1A2 inhibition	-	0.7339	73.39%
CYP2C8 inhibition	+	0.5470	54.70%
CYP inhibitory promiscuity	-	0.9455	94.55%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7226	72.26%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.9132	91.32%
Skin irritation	-	0.6827	68.27%
Skin corrosion	-	0.9578	95.78%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6611	66.11%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.7094	70.94%
skin sensitisation	-	0.8998	89.98%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7249	72.49%
Acute Oral Toxicity (c)	III	0.6121	61.21%
Estrogen receptor binding	+	0.7640	76.40%
Androgen receptor binding	+	0.5664	56.64%
Thyroid receptor binding	-	0.5747	57.47%
Glucocorticoid receptor binding	+	0.6152	61.52%
Aromatase binding	+	0.5478	54.78%
PPAR gamma	+	0.5920	59.20%
Honey bee toxicity	-	0.6855	68.55%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9916	99.16%

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	99.57%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.30%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	96.14%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.40%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.66%	96.47%
CHEMBL4040	P28482	MAP kinase ERK2	93.95%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.85%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.64%	99.17%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.46%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.07%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.16%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.92%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.30%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.68%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.56%	93.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.54%	94.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.02%	94.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.96%	98.75%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.92%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.29%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.81%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.60%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.18%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.05%	93.00%

Plants that contains it

• Nidorella hottentotica

Cross-Links

• PubChem: 163067593
• LOTUS: LTS0035273
• wikiData: Q105380322