Sootepin D

Details

• Internal ID: 9f210e92-b7fa-492e-aad9-b3b4268869db
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: methyl 3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(E,2R)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate
• SMILES (Canonical): CC(CCC=C(C)C=O)C1CCC2(C1(CCC34C2CCC(C3(C4)CCC(=O)OC)C(=C)CO)C)C
• SMILES (Isomeric): C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)OC)C(=C)CO)C)C
• InChI: InChI=1S/C31H48O4/c1-21(18-32)8-7-9-22(2)24-12-14-29(5)26-11-10-25(23(3)19-33)30(15-13-27(34)35-6)20-31(26,30)17-16-28(24,29)4/h8,18,22,24-26,33H,3,7,9-17,19-20H2,1-2,4-6H3/b21-8+/t22-,24-,25+,26+,28-,29+,30-,31+/m1/s1
• InChI Key: ILOHMDKQENYFEG-YSIJHDMVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₈O₄
• Molecular Weight: 484.70 g/mol
• Exact Mass: 484.35526001 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 7.50
• Atomic LogP (AlogP): 6.67
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

• 1154518-97-4
• methyl 3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(E,2R)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate
• methyl 3-((1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-((E,2R)-6-methyl-7-oxohept-5-en-2-yl)-13-tetracyclo(7.5.0.01,13.04,8)tetradecanyl)propanoate
• RefChem:184336
• CHEMBL552070
• orb1708480
• SCHEMBL30703502
• SCHEMBL30703512
• AKOS037514515
• FS-10177
• HY-122521
• CS-0086237

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9712	97.12%
Caco-2	-	0.5696	56.96%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7007	70.07%
OATP2B1 inhibitior	-	0.7079	70.79%
OATP1B1 inhibitior	+	0.7981	79.81%
OATP1B3 inhibitior	+	0.8913	89.13%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.5271	52.71%
BSEP inhibitior	+	0.9836	98.36%
P-glycoprotein inhibitior	+	0.6447	64.47%
P-glycoprotein substrate	+	0.5982	59.82%
CYP3A4 substrate	+	0.7011	70.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8984	89.84%
CYP3A4 inhibition	-	0.6113	61.13%
CYP2C9 inhibition	-	0.7141	71.41%
CYP2C19 inhibition	-	0.8139	81.39%
CYP2D6 inhibition	-	0.9240	92.40%
CYP1A2 inhibition	-	0.7021	70.21%
CYP2C8 inhibition	+	0.4791	47.91%
CYP inhibitory promiscuity	-	0.6985	69.85%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8720	87.20%
Carcinogenicity (trinary)	Non-required	0.6966	69.66%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.9409	94.09%
Skin irritation	-	0.6377	63.77%
Skin corrosion	-	0.9658	96.58%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7790	77.90%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.6656	66.56%
skin sensitisation	-	0.7675	76.75%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.4514	45.14%
Acute Oral Toxicity (c)	III	0.7348	73.48%
Estrogen receptor binding	+	0.7841	78.41%
Androgen receptor binding	+	0.7490	74.90%
Thyroid receptor binding	+	0.5478	54.78%
Glucocorticoid receptor binding	+	0.8110	81.10%
Aromatase binding	+	0.7782	77.82%
PPAR gamma	+	0.6318	63.18%
Honey bee toxicity	-	0.7213	72.13%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.42%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.60%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.67%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	91.98%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.86%	97.25%
CHEMBL233	P35372	Mu opioid receptor	91.32%	97.93%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.38%	95.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.05%	91.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.01%	100.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	89.95%	94.00%
CHEMBL2581	P07339	Cathepsin D	89.50%	98.95%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	89.07%	97.47%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.01%	93.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.69%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.26%	96.61%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.68%	96.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.54%	93.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.37%	95.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.12%	98.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.03%	94.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.22%	92.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.07%	91.07%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.94%	91.03%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.75%	99.18%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.27%	96.90%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.89%	95.71%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.74%	89.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.50%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.49%	99.17%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.36%	94.78%
CHEMBL5028	O14672	ADAM10	81.05%	97.50%
CHEMBL299	P17252	Protein kinase C alpha	80.82%	98.03%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.58%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.53%	95.89%

Plants that contains it

• Gardenia sootepensis

Cross-Links

• PubChem: 44179869
• LOTUS: LTS0034209
• wikiData: Q105115343