Methyl 9-hydroxy-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-2-[2-(10-hydroxy-8-methoxycarbonyl-1,4b,8-trimethyl-9-oxo-1,3,4,4a,5,6,7,8a,10,10a-decahydrophenanthren-2-ylidene)acetyl]oxy-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate

Details

• Internal ID: 44c80d4a-6154-4784-8fee-de25726fc4a7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: methyl 9-hydroxy-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-2-[2-(10-hydroxy-8-methoxycarbonyl-1,4b,8-trimethyl-9-oxo-1,3,4,4a,5,6,7,8a,10,10a-decahydrophenanthren-2-ylidene)acetyl]oxy-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate
• SMILES (Canonical): CC1C2C(CCC1=CC(=O)N(C)CCO)C3(CCC(C(C3C(=O)C2O)(C)C(=O)OC)OC(=O)C=C4CCC5C(C4C)C(C(=O)C6C5(CCCC6(C)C(=O)OC)C)O)C
• SMILES (Isomeric): CC1C2C(CCC1=CC(=O)N(C)CCO)C3(CCC(C(C3C(=O)C2O)(C)C(=O)OC)OC(=O)C=C4CCC5C(C4C)C(C(=O)C6C5(CCCC6(C)C(=O)OC)C)O)C
• InChI: InChI=1S/C45H65NO12/c1-23-25(21-30(48)46(7)19-20-47)11-13-28-32(23)35(51)37(53)39-43(28,4)18-15-29(45(39,6)41(55)57-9)58-31(49)22-26-12-14-27-33(24(26)2)34(50)36(52)38-42(27,3)16-10-17-44(38,5)40(54)56-8/h21-24,27-29,32-35,38-39,47,50-51H,10-20H2,1-9H3
• InChI Key: NDCNIRNRMJQPQG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₆₅NO₁₂
• Molecular Weight: 812.00 g/mol
• Exact Mass: 811.45067651 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.99
• H-Bond Acceptor: 12
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8510	85.10%
Caco-2	-	0.8516	85.16%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6684	66.84%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8016	80.16%
OATP1B3 inhibitior	+	0.9264	92.64%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9292	92.92%
P-glycoprotein inhibitior	+	0.7711	77.11%
P-glycoprotein substrate	+	0.6018	60.18%
CYP3A4 substrate	+	0.7399	73.99%
CYP2C9 substrate	-	0.7952	79.52%
CYP2D6 substrate	-	0.8948	89.48%
CYP3A4 inhibition	-	0.6298	62.98%
CYP2C9 inhibition	-	0.8593	85.93%
CYP2C19 inhibition	-	0.8766	87.66%
CYP2D6 inhibition	-	0.8606	86.06%
CYP1A2 inhibition	-	0.8934	89.34%
CYP2C8 inhibition	+	0.4661	46.61%
CYP inhibitory promiscuity	-	0.9022	90.22%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4657	46.57%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.9084	90.84%
Skin irritation	-	0.7208	72.08%
Skin corrosion	-	0.9369	93.69%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6712	67.12%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.7013	70.13%
skin sensitisation	-	0.8525	85.25%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.9210	92.10%
Acute Oral Toxicity (c)	III	0.6691	66.91%
Estrogen receptor binding	+	0.8180	81.80%
Androgen receptor binding	+	0.7666	76.66%
Thyroid receptor binding	+	0.5356	53.56%
Glucocorticoid receptor binding	+	0.8005	80.05%
Aromatase binding	+	0.6768	67.68%
PPAR gamma	+	0.7820	78.20%
Honey bee toxicity	-	0.7257	72.57%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.8034	80.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.97%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.19%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.78%	98.95%
CHEMBL4072	P07858	Cathepsin B	92.11%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.14%	95.56%
CHEMBL237	P41145	Kappa opioid receptor	90.55%	98.10%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.25%	90.08%
CHEMBL340	P08684	Cytochrome P450 3A4	88.93%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.84%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.64%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.97%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.07%	91.07%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.88%	97.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.61%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.99%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.96%	96.21%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.46%	95.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.41%	93.04%
CHEMBL1075317	P61964	WD repeat-containing protein 5	81.32%	96.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.99%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.99%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.73%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.61%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.16%	97.09%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.05%	97.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.05%	98.75%

Plants that contains it

• Erythrophleum fordii
• Isodon rosthornii

Cross-Links

• PubChem: 74946683
• LOTUS: LTS0122442
• wikiData: Q105216701