methyl 6-[(10S,13R,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate

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	6da02e09-bd6b-4ccc-8da5-3df79d935561
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	methyl 6-[(10S,13R,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C31H46O7/c1-16(11-18(32)12-17(2)27(37)38-8)19-13-24(36)31(7)26-20(33)14-22-28(3,4)23(35)9-10-29(22,5)25(26)21(34)15-30(19,31)6/h16-17,19-20,22,24,33,36H,9-15H2,1-8H3/t16?,17?,19-,20?,22?,24?,29+,30-,31?/m1/s1
InChI Key	GBFBBVYGZAABTI-GWKZBNLOSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₁H₄₆O₇
Molecular Weight	530.70 g/mol
Exact Mass	530.32435380 g/mol
Topological Polar Surface Area (TPSA)	118.00 Å²
XlogP	2.50
Atomic LogP (AlogP)	4.22
H-Bond Acceptor	7
H-Bond Donor	2
Rotatable Bonds	6

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	+	0.9901	99.01%
Caco-2	-	0.6840	68.40%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8613	86.13%
OATP2B1 inhibitior	-	0.7096	70.96%
OATP1B1 inhibitior	+	0.8697	86.97%
OATP1B3 inhibitior	-	0.3319	33.19%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8327	83.27%
P-glycoprotein inhibitior	+	0.6355	63.55%
P-glycoprotein substrate	+	0.5413	54.13%
CYP3A4 substrate	+	0.6884	68.84%
CYP2C9 substrate	-	0.7735	77.35%
CYP2D6 substrate	-	0.9017	90.17%
CYP3A4 inhibition	-	0.7578	75.78%
CYP2C9 inhibition	-	0.8372	83.72%
CYP2C19 inhibition	-	0.9343	93.43%
CYP2D6 inhibition	-	0.9354	93.54%
CYP1A2 inhibition	-	0.8431	84.31%
CYP2C8 inhibition	+	0.5211	52.11%
CYP inhibitory promiscuity	-	0.8265	82.65%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6993	69.93%
Eye corrosion	-	0.9949	99.49%
Eye irritation	-	0.9181	91.81%
Skin irritation	+	0.6378	63.78%
Skin corrosion	-	0.9624	96.24%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4598	45.98%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.6426	64.26%
skin sensitisation	-	0.7646	76.46%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	1.0000	100.00%
Nephrotoxicity	-	0.7132	71.32%
Acute Oral Toxicity (c)	III	0.6123	61.23%
Estrogen receptor binding	+	0.6567	65.67%
Androgen receptor binding	+	0.7230	72.30%
Thyroid receptor binding	+	0.6071	60.71%
Glucocorticoid receptor binding	+	0.7893	78.93%
Aromatase binding	+	0.7541	75.41%
PPAR gamma	+	0.5466	54.66%
Honey bee toxicity	-	0.6582	65.82%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9954	99.54%

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	98.00%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.57%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	96.67%	90.17%
CHEMBL240	Q12809	HERG	94.40%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.31%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.24%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	90.92%	97.79%
CHEMBL299	P17252	Protein kinase C alpha	90.84%	98.03%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.16%	85.30%
CHEMBL340	P08684	Cytochrome P450 3A4	89.09%	91.19%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	87.68%	88.84%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.24%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.70%	97.09%
CHEMBL1914	P06276	Butyrylcholinesterase	86.10%	95.00%
CHEMBL5028	O14672	ADAM10	85.11%	97.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.24%	95.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.08%	91.24%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.38%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.88%	90.71%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.23%	96.38%
CHEMBL332	P03956	Matrix metalloproteinase-1	81.53%	94.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.43%	97.50%
CHEMBL4208	P20618	Proteasome component C5	81.11%	90.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.97%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.54%	95.56%

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.