Soyasapogenol E

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	3810fc3c-6ecd-482a-9f1a-873e13959a7c
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one
SMILES (Canonical)	CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(=O)C1)C)C)C)(C)CO)O)C)C
SMILES (Isomeric)	C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5=O)(C)C)C)C)C)(C)CO)O
InChI	InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-23,31-32H,9-18H2,1-7H3/t20-,21+,22+,23-,26+,27-,28+,29+,30+/m0/s1
InChI Key	FNRBOAGVUNHDIL-LMZUXBMISA-N
Popularity	2 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₄₈O₃
Molecular Weight	456.70 g/mol
Exact Mass	456.36034539 g/mol
Topological Polar Surface Area (TPSA)	57.50 Å²
XlogP	6.60
Atomic LogP (AlogP)	6.32
H-Bond Acceptor	3
H-Bond Donor	2
Rotatable Bonds	1

Synonyms

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soyasapogenol-E

UNII-413AYB79AH

6750-59-0

413AYB79AH

CHEBI:62444

Olean-12-en-22-one, 3,23-dihydroxy-, (3beta,4beta)-

(3beta)-3,24-dihydroxyolean-12-en-22-one

SCHEMBL396588

CHEMBL490989

3beta,24-DIHYDROXYOLEAN-12-EN-22-ONE

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	+	0.9948	99.48%
Caco-2	+	0.5142	51.42%
Blood Brain Barrier	+	0.6741	67.41%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7916	79.16%
OATP2B1 inhibitior	-	0.7224	72.24%
OATP1B1 inhibitior	+	0.9271	92.71%
OATP1B3 inhibitior	+	0.8748	87.48%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5626	56.26%
BSEP inhibitior	+	0.9349	93.49%
P-glycoprotein inhibitior	-	0.7944	79.44%
P-glycoprotein substrate	-	0.7975	79.75%
CYP3A4 substrate	+	0.6711	67.11%
CYP2C9 substrate	-	0.8407	84.07%
CYP2D6 substrate	-	0.7921	79.21%
CYP3A4 inhibition	-	0.8466	84.66%
CYP2C9 inhibition	-	0.7811	78.11%
CYP2C19 inhibition	-	0.8455	84.55%
CYP2D6 inhibition	-	0.9274	92.74%
CYP1A2 inhibition	-	0.8734	87.34%
CYP2C8 inhibition	-	0.6667	66.67%
CYP inhibitory promiscuity	-	0.7995	79.95%
UGT catelyzed	-	0.9000	90.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6371	63.71%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9310	93.10%
Skin irritation	-	0.5917	59.17%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.8254	82.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7157	71.57%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.8625	86.25%
skin sensitisation	-	0.7856	78.56%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.6742	67.42%
Acute Oral Toxicity (c)	III	0.7829	78.29%
Estrogen receptor binding	+	0.8025	80.25%
Androgen receptor binding	+	0.6934	69.34%
Thyroid receptor binding	+	0.6408	64.08%
Glucocorticoid receptor binding	+	0.8421	84.21%
Aromatase binding	+	0.7181	71.81%
PPAR gamma	+	0.6090	60.90%
Honey bee toxicity	-	0.8778	87.78%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9770	97.70%

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
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.19%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.07%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.85%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.76%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.48%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.84%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.56%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.08%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.34%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	82.57%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	82.48%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.53%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.85%	94.45%
CHEMBL2916	O14746	Telomerase reverse transcriptase	80.85%	90.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.66%	93.00%

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.

Abies alba

Abies pinsapo subsp. marocana

Cyanostegia angustifolia

Dactylorhiza viridis

Diplopterygium glaucum