(4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-10-[(2R,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: 58f994ad-381d-484f-b5ee-7d20d336ef09
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives
• IUPAC Name: (4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-10-[(2R,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• InChI: InChI=1S/C40H62O13/c1-20-8-13-40(35(48)49)15-14-38(4)21(22(40)16-20)6-7-26-36(2)11-10-27(37(3,19-42)25(36)9-12-39(26,38)5)52-33-31(47)32(23(43)18-50-33)53-34-30(46)29(45)28(44)24(17-41)51-34/h6,22-34,41-47H,1,7-19H2,2-5H3,(H,48,49)/t22-,23+,24-,25+,26-,27+,28-,29+,30-,31-,32+,33-,34+,36+,37+,38-,39-,40+/m1/s1
• InChI Key: MYAWJBMPYZSXJY-IFXUOYRRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₂O₁₃
• Molecular Weight: 750.90 g/mol
• Exact Mass: 750.41904203 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.02
• H-Bond Acceptor: 12
• 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	+	0.7135	71.35%
Caco-2	-	0.8771	87.71%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7934	79.34%
OATP2B1 inhibitior	-	0.8686	86.86%
OATP1B1 inhibitior	+	0.7864	78.64%
OATP1B3 inhibitior	-	0.3786	37.86%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6776	67.76%
BSEP inhibitior	+	0.6366	63.66%
P-glycoprotein inhibitior	+	0.7301	73.01%
P-glycoprotein substrate	-	0.5781	57.81%
CYP3A4 substrate	+	0.7251	72.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8798	87.98%
CYP3A4 inhibition	-	0.8913	89.13%
CYP2C9 inhibition	-	0.9110	91.10%
CYP2C19 inhibition	-	0.8993	89.93%
CYP2D6 inhibition	-	0.9474	94.74%
CYP1A2 inhibition	-	0.8888	88.88%
CYP2C8 inhibition	+	0.7118	71.18%
CYP inhibitory promiscuity	-	0.9715	97.15%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6497	64.97%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9153	91.53%
Skin irritation	-	0.5327	53.27%
Skin corrosion	-	0.9440	94.40%
Ames mutagenesis	-	0.6570	65.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7342	73.42%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.8309	83.09%
skin sensitisation	-	0.9024	90.24%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6484	64.84%
Acute Oral Toxicity (c)	III	0.7014	70.14%
Estrogen receptor binding	+	0.7277	72.77%
Androgen receptor binding	+	0.7362	73.62%
Thyroid receptor binding	-	0.6425	64.25%
Glucocorticoid receptor binding	+	0.5673	56.73%
Aromatase binding	+	0.6520	65.20%
PPAR gamma	+	0.6891	68.91%
Honey bee toxicity	-	0.7182	71.82%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9590	95.90%

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	96.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.37%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.06%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.61%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.04%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.20%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.05%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.51%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.86%	86.33%
CHEMBL5028	O14672	ADAM10	85.84%	97.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.25%	90.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.18%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.02%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.55%	89.00%
CHEMBL237	P41145	Kappa opioid receptor	81.56%	98.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.66%	99.17%

Plants that contains it

• Akebia quinata

Cross-Links

• PubChem: 162939334
• LOTUS: LTS0099877
• wikiData: Q105174748