2-(hydroxymethyl)-6-[6-hydroxy-6-methyl-2-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-4-en-2-yl]oxyoxane-3,4,5-triol

Details

• Internal ID: 31b6cd5d-fb96-49e4-a80a-c29c737d1793
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-(hydroxymethyl)-6-[6-hydroxy-6-methyl-2-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-4-en-2-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C(C)(CC=CC(C)(C)O)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C)O)C
• SMILES (Isomeric): CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C(C)(CC=CC(C)(C)O)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C)O)C
• InChI: InChI=1S/C36H62O10/c1-31(2,44)12-9-13-36(8,46-30-28(43)27(42)26(41)22(18-37)45-30)19-10-15-34(6)25(19)20(38)16-23-33(5)14-11-24(40)32(3,4)29(33)21(39)17-35(23,34)7/h9,12,19-30,37-44H,10-11,13-18H2,1-8H3
• InChI Key: ZOFHBIZKJQXYAO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₂O₁₀
• Molecular Weight: 654.90 g/mol
• Exact Mass: 654.43429817 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.27
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7368	73.68%
Caco-2	-	0.8409	84.09%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6945	69.45%
OATP2B1 inhibitior	-	0.8628	86.28%
OATP1B1 inhibitior	+	0.8333	83.33%
OATP1B3 inhibitior	+	0.8756	87.56%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6792	67.92%
BSEP inhibitior	-	0.5622	56.22%
P-glycoprotein inhibitior	+	0.7276	72.76%
P-glycoprotein substrate	-	0.6517	65.17%
CYP3A4 substrate	+	0.7199	71.99%
CYP2C9 substrate	-	0.8007	80.07%
CYP2D6 substrate	-	0.8411	84.11%
CYP3A4 inhibition	-	0.8665	86.65%
CYP2C9 inhibition	-	0.8595	85.95%
CYP2C19 inhibition	-	0.8847	88.47%
CYP2D6 inhibition	-	0.9547	95.47%
CYP1A2 inhibition	-	0.8526	85.26%
CYP2C8 inhibition	+	0.6211	62.11%
CYP inhibitory promiscuity	-	0.9272	92.72%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7306	73.06%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9202	92.02%
Skin irritation	-	0.6144	61.44%
Skin corrosion	-	0.9506	95.06%
Ames mutagenesis	-	0.7524	75.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.8255	82.55%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6087	60.87%
skin sensitisation	-	0.9174	91.74%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7070	70.70%
Acute Oral Toxicity (c)	I	0.5293	52.93%
Estrogen receptor binding	+	0.6703	67.03%
Androgen receptor binding	+	0.7306	73.06%
Thyroid receptor binding	+	0.5235	52.35%
Glucocorticoid receptor binding	+	0.6470	64.70%
Aromatase binding	+	0.6714	67.14%
PPAR gamma	+	0.6701	67.01%
Honey bee toxicity	-	0.6233	62.33%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9231	92.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.98%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.54%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.08%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.17%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.96%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.46%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.21%	82.69%
CHEMBL1977	P11473	Vitamin D receptor	87.98%	99.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.95%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.73%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.23%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.91%	92.94%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.59%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.12%	95.50%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	84.40%	90.24%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.47%	96.21%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.42%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	83.05%	97.79%
CHEMBL220	P22303	Acetylcholinesterase	82.39%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.57%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.44%	89.00%

Plants that contains it

• Hypericum brasiliense
• Panax ginseng

Cross-Links

• PubChem: 162993531
• LOTUS: LTS0012976
• wikiData: Q105174480