beta-Alnincanol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	f9678f16-2b92-4d0e-9811-f050aa29afd4
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name	(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES (Canonical)	CC(C)C1(CCC(O1)(C)C2CCC3(C2CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C
SMILES (Isomeric)	CC(C)[C@]1(CC[C@@](O1)(C)[C@H]2CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C
InChI	InChI=1S/C31H54O2/c1-20(2)30(8)18-19-31(9,33-30)22-12-16-28(6)21(22)10-11-24-27(5)15-14-25(32)26(3,4)23(27)13-17-29(24,28)7/h20-25,32H,10-19H2,1-9H3/t21-,22+,23+,24-,25+,27+,28-,29-,30-,31+/m1/s1
InChI Key	QBFARSIDDQYXHO-OCHYYCGISA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₁H₅₄O₂
Molecular Weight	458.80 g/mol
Exact Mass	458.412380961 g/mol
Topological Polar Surface Area (TPSA)	29.50 Å²
XlogP	8.80
Atomic LogP (AlogP)	8.02
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	2

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	-	0.5254	52.54%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6313	63.13%
OATP2B1 inhibitior	-	0.7188	71.88%
OATP1B1 inhibitior	+	0.9042	90.42%
OATP1B3 inhibitior	+	0.9134	91.34%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.5774	57.74%
P-glycoprotein inhibitior	-	0.6339	63.39%
P-glycoprotein substrate	-	0.8460	84.60%
CYP3A4 substrate	+	0.6761	67.61%
CYP2C9 substrate	-	0.6131	61.31%
CYP2D6 substrate	-	0.6560	65.60%
CYP3A4 inhibition	-	0.8324	83.24%
CYP2C9 inhibition	-	0.7883	78.83%
CYP2C19 inhibition	-	0.6267	62.67%
CYP2D6 inhibition	-	0.9582	95.82%
CYP1A2 inhibition	-	0.7447	74.47%
CYP2C8 inhibition	-	0.7608	76.08%
CYP inhibitory promiscuity	-	0.8575	85.75%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5588	55.88%
Eye corrosion	-	0.9829	98.29%
Eye irritation	-	0.8823	88.23%
Skin irritation	-	0.5825	58.25%
Skin corrosion	-	0.9178	91.78%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3999	39.99%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.8374	83.74%
skin sensitisation	-	0.6895	68.95%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.8288	82.88%
Acute Oral Toxicity (c)	III	0.6681	66.81%
Estrogen receptor binding	+	0.7831	78.31%
Androgen receptor binding	+	0.7144	71.44%
Thyroid receptor binding	+	0.6565	65.65%
Glucocorticoid receptor binding	+	0.7564	75.64%
Aromatase binding	+	0.7400	74.00%
PPAR gamma	-	0.5189	51.89%
Honey bee toxicity	-	0.7715	77.15%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9261	92.61%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.67%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.05%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.00%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.92%	82.69%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.47%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.31%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.27%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.15%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.34%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	84.74%	90.17%
CHEMBL2581	P07339	Cathepsin D	84.46%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.37%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.89%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.53%	97.14%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.12%	85.30%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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