CID 10373698

Details

• Internal ID: 546be47b-72a1-4229-9a4d-69053fb194e6
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• SMILES (Canonical): CC1C2CC=C3C2(COC14C(CC(O4)(C)C)O)C(=O)CC5(C3CCC6C5(C(C7=NC8=C(CC9(C(C8)CCC1C9CC(C2(C1=CC1C2(C(C2(O1)C(CC(O2)(C)CO)O)C)O)C)O)C)N=C7C6)OC)C)O
• SMILES (Isomeric): C[C@H]1[C@H]2CC=C3[C@]2(CO[C@]14[C@@H](CC(O4)(C)C)O)C(=O)C[C@]5([C@H]3CC[C@@H]6[C@@]5([C@H](C7=NC8=C(C[C@]9([C@H](C8)CC[C@@H]1[C@@H]9C[C@H]([C@]2(C1=C[C@H]1[C@@]2([C@@H]([C@@]2(O1)[C@@H](C[C@@](O2)(C)CO)O)C)O)C)O)C)N=C7C6)OC)C)O
• InChI: InChI=1S/C55H76N2O12/c1-26-31-14-15-32-33-13-11-29-17-37-44(45(65-9)49(29,7)52(33,63)23-40(60)51(31,32)25-66-54(26)41(61)21-46(3,4)68-54)57-36-16-28-10-12-30-34(48(28,6)20-38(36)56-37)18-39(59)50(8)35(30)19-43-53(50,64)27(2)55(67-43)42(62)22-47(5,24-58)69-55/h15,19,26-31,33-34,39,41-43,45,58-59,61-64H,10-14,16-18,20-25H2,1-9H3/t26-,27-,28-,29-,30+,31+,33-,34-,39+,41+,42+,43-,45-,47-,48-,49+,50+,51+,52+,53+,54+,55-/m0/s1
• InChI Key: AKWQTMZJEBHXCZ-JTMDCHCZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₇₆N₂O₁₂
• Molecular Weight: 957.20 g/mol
• Exact Mass: 956.53982586 g/mol
• Topological Polar Surface Area (TPSA): 210.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 4.76
• H-Bond Acceptor: 14
• H-Bond Donor: 6
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9472	94.72%
Caco-2	-	0.8589	85.89%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5507	55.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8138	81.38%
OATP1B3 inhibitior	+	0.9230	92.30%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9369	93.69%
P-glycoprotein inhibitior	+	0.7507	75.07%
P-glycoprotein substrate	+	0.7865	78.65%
CYP3A4 substrate	+	0.7549	75.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8393	83.93%
CYP3A4 inhibition	-	0.8875	88.75%
CYP2C9 inhibition	-	0.8352	83.52%
CYP2C19 inhibition	-	0.8302	83.02%
CYP2D6 inhibition	-	0.8958	89.58%
CYP1A2 inhibition	-	0.7139	71.39%
CYP2C8 inhibition	+	0.8201	82.01%
CYP inhibitory promiscuity	-	0.6423	64.23%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5151	51.51%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.9011	90.11%
Skin irritation	-	0.7334	73.34%
Skin corrosion	-	0.9314	93.14%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7027	70.27%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8462	84.62%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.8672	86.72%
Acute Oral Toxicity (c)	III	0.6240	62.40%
Estrogen receptor binding	+	0.7541	75.41%
Androgen receptor binding	+	0.7774	77.74%
Thyroid receptor binding	+	0.6297	62.97%
Glucocorticoid receptor binding	+	0.7756	77.56%
Aromatase binding	+	0.6482	64.82%
PPAR gamma	+	0.8104	81.04%
Honey bee toxicity	-	0.6348	63.48%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.8285	82.85%

Targets

Proven Targets:

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	98.75%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.69%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.92%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.60%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.85%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.14%	86.92%
CHEMBL2581	P07339	Cathepsin D	92.53%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.97%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.89%	89.05%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.11%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.53%	95.56%
CHEMBL2243	O00519	Anandamide amidohydrolase	88.88%	97.53%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.33%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.55%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.49%	92.62%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	87.41%	98.46%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	87.04%	96.39%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.66%	94.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.63%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.54%	96.95%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.81%	97.33%
CHEMBL340	P08684	Cytochrome P450 3A4	83.46%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.78%	97.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.65%	93.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.93%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.91%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.90%	96.61%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.71%	96.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.33%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.18%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	80.64%	95.93%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	80.63%	87.16%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.62%	96.77%
CHEMBL5028	O14672	ADAM10	80.44%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10373698
• LOTUS: LTS0179411
• wikiData: Q104913893