[6-[4,5-Dihydroxy-6-[[4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate

Details

• Internal ID: bec7d28e-403f-4f76-bbce-e90c0e243b36
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: [6-[4,5-dihydroxy-6-[[4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
• SMILES (Canonical): CC1CC(C2(C(C1(C)CCC(C)(C=C)O)CCC=C2C)C)OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)CO)OC(=O)C)O)O)O)O
• SMILES (Isomeric): CC1CC(C2(C(C1(C)CCC(C)(C=C)O)CCC=C2C)C)OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)CO)OC(=O)C)O)O)O)O
• InChI: InChI=1S/C34H56O12/c1-9-32(6,41)13-14-33(7)18(3)15-23(34(8)17(2)11-10-12-22(33)34)45-30-26(39)24(37)28(19(4)42-30)46-31-27(40)25(38)29(43-20(5)36)21(16-35)44-31/h9,11,18-19,21-31,35,37-41H,1,10,12-16H2,2-8H3
• InChI Key: SLDGGCPOPCDAER-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₆O₁₂
• Molecular Weight: 656.80 g/mol
• Exact Mass: 656.37717722 g/mol
• Topological Polar Surface Area (TPSA): 185.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 12
• H-Bond Donor: 6
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8600	86.00%
Caco-2	-	0.8715	87.15%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8078	80.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8389	83.89%
OATP1B3 inhibitior	+	0.7878	78.78%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7276	72.76%
BSEP inhibitior	-	0.5644	56.44%
P-glycoprotein inhibitior	+	0.7019	70.19%
P-glycoprotein substrate	-	0.5336	53.36%
CYP3A4 substrate	+	0.7143	71.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8887	88.87%
CYP3A4 inhibition	-	0.7420	74.20%
CYP2C9 inhibition	-	0.8808	88.08%
CYP2C19 inhibition	-	0.8733	87.33%
CYP2D6 inhibition	-	0.9550	95.50%
CYP1A2 inhibition	-	0.7749	77.49%
CYP2C8 inhibition	+	0.6497	64.97%
CYP inhibitory promiscuity	-	0.9641	96.41%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6716	67.16%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9254	92.54%
Skin irritation	+	0.5665	56.65%
Skin corrosion	-	0.9499	94.99%
Ames mutagenesis	-	0.6770	67.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6421	64.21%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6314	63.14%
skin sensitisation	-	0.8992	89.92%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6495	64.95%
Acute Oral Toxicity (c)	III	0.5441	54.41%
Estrogen receptor binding	+	0.7340	73.40%
Androgen receptor binding	+	0.6358	63.58%
Thyroid receptor binding	-	0.5659	56.59%
Glucocorticoid receptor binding	+	0.6245	62.45%
Aromatase binding	+	0.7002	70.02%
PPAR gamma	+	0.6618	66.18%
Honey bee toxicity	-	0.6575	65.75%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9702	97.02%

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	98.51%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.61%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.97%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.60%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.35%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.40%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.86%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.69%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	89.01%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.99%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.78%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.72%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.34%	100.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.24%	90.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.59%	95.56%
CHEMBL5028	O14672	ADAM10	83.35%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.78%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.20%	91.24%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.68%	86.92%
CHEMBL5255	O00206	Toll-like receptor 4	80.43%	92.50%

Plants that contains it

• Dicranopteris linearis

Cross-Links

• PubChem: 163016853
• LOTUS: LTS0263926
• wikiData: Q105255219