Soyasapogenol C

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	8df43827-6c75-46fe-8709-200fb769b805
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(3S,4S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,12,12a,14,14a-dodecahydropicen-3-ol
SMILES (Canonical)	CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C=C1)C)C)C)(C)CO)O)C)C
SMILES (Isomeric)	C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]1CC(C=C2)(C)C)C
InChI	InChI=1S/C30H48O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,14-15,21-24,31-32H,9-13,16-19H2,1-7H3/t21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1
InChI Key	VNGUCOGHCJHFID-FLZFTVBESA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₄₈O₂
Molecular Weight	440.70 g/mol
Exact Mass	440.365430770 g/mol
Topological Polar Surface Area (TPSA)	40.50 Å²
XlogP	8.20
Atomic LogP (AlogP)	6.92
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	1

Synonyms

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Sapogenol C

595-14-2

SoyasapogenolC

UNII-35SAU9R0QU

35SAU9R0QU

SOYASAPOGENOL

(3S,4S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,12,12a,14,14a-dodecahydropicen-3-ol

DTXSID50208195

Oleana-12,21-diene-3,23-diol, (3beta,4beta)-

SCHEMBL1050504

There are more than 10 synonyms. If you wish to see them all click here.

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	+	0.9931	99.31%
Caco-2	+	0.4925	49.25%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5277	52.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9025	90.25%
OATP1B3 inhibitior	+	0.9103	91.03%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6268	62.68%
BSEP inhibitior	+	0.9430	94.30%
P-glycoprotein inhibitior	-	0.7221	72.21%
P-glycoprotein substrate	-	0.7188	71.88%
CYP3A4 substrate	+	0.6668	66.68%
CYP2C9 substrate	-	0.8001	80.01%
CYP2D6 substrate	-	0.7448	74.48%
CYP3A4 inhibition	-	0.8962	89.62%
CYP2C9 inhibition	-	0.8372	83.72%
CYP2C19 inhibition	-	0.7949	79.49%
CYP2D6 inhibition	-	0.9164	91.64%
CYP1A2 inhibition	-	0.8319	83.19%
CYP2C8 inhibition	+	0.4640	46.40%
CYP inhibitory promiscuity	-	0.7143	71.43%
UGT catelyzed	-	0.9000	90.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6458	64.58%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.9503	95.03%
Skin irritation	-	0.6426	64.26%
Skin corrosion	-	0.9595	95.95%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7357	73.57%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.7136	71.36%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5571	55.71%
Acute Oral Toxicity (c)	III	0.7669	76.69%
Estrogen receptor binding	+	0.8531	85.31%
Androgen receptor binding	+	0.7081	70.81%
Thyroid receptor binding	+	0.6830	68.30%
Glucocorticoid receptor binding	+	0.8116	81.16%
Aromatase binding	+	0.7208	72.08%
PPAR gamma	+	0.6136	61.36%
Honey bee toxicity	-	0.8926	89.26%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9549	95.49%

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	92.33%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.82%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	88.70%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.54%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.38%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.29%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.43%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.64%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.77%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.93%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	80.10%	95.93%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.