CID 44179501

Details

• Internal ID: 1bdd82fe-2727-4283-8427-6dbdc8e08358
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• SMILES (Canonical): CC1CC2(CC(C3(O2)CCC4(C3(CCC5=C4CCC6C5(CCC(=O)C6(C)C)C)C)C)C)OC1=O
• SMILES (Isomeric): C[C@@H]1C[C@@]2(C[C@H]([C@@]3(O2)CC[C@@]4([C@@]3(CCC5=C4CC[C@@H]6[C@@]5(CCC(=O)C6(C)C)C)C)C)C)OC1=O
• InChI: InChI=1S/C30H44O4/c1-18-16-29(33-24(18)32)17-19(2)30(34-29)15-14-27(6)21-8-9-22-25(3,4)23(31)11-12-26(22,5)20(21)10-13-28(27,30)7/h18-19,22H,8-17H2,1-7H3/t18-,19-,22+,26-,27+,28+,29-,30+/m1/s1
• InChI Key: BQTXBPMCEMDQEK-BZHYFQBYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₄
• Molecular Weight: 468.70 g/mol
• Exact Mass: 468.32395988 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 6.76
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	-	0.5189	51.89%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8005	80.05%
OATP2B1 inhibitior	-	0.7227	72.27%
OATP1B1 inhibitior	+	0.8089	80.89%
OATP1B3 inhibitior	+	0.9113	91.13%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.8213	82.13%
P-glycoprotein inhibitior	+	0.6450	64.50%
P-glycoprotein substrate	-	0.7110	71.10%
CYP3A4 substrate	+	0.6565	65.65%
CYP2C9 substrate	-	0.8205	82.05%
CYP2D6 substrate	-	0.8441	84.41%
CYP3A4 inhibition	-	0.7130	71.30%
CYP2C9 inhibition	-	0.8737	87.37%
CYP2C19 inhibition	-	0.9122	91.22%
CYP2D6 inhibition	-	0.9593	95.93%
CYP1A2 inhibition	-	0.7119	71.19%
CYP2C8 inhibition	+	0.4594	45.94%
CYP inhibitory promiscuity	-	0.9059	90.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4588	45.88%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.8964	89.64%
Skin irritation	+	0.5533	55.33%
Skin corrosion	-	0.8328	83.28%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7164	71.64%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.7153	71.53%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.7765	77.65%
Acute Oral Toxicity (c)	III	0.5750	57.50%
Estrogen receptor binding	+	0.7649	76.49%
Androgen receptor binding	+	0.7271	72.71%
Thyroid receptor binding	+	0.6878	68.78%
Glucocorticoid receptor binding	+	0.7777	77.77%
Aromatase binding	+	0.7753	77.53%
PPAR gamma	+	0.6163	61.63%
Honey bee toxicity	-	0.7809	78.09%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.9966	99.66%

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	91.81%	91.11%
CHEMBL2039	P27338	Monoamine oxidase B	88.63%	92.51%
CHEMBL259	P32245	Melanocortin receptor 4	88.34%	95.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.09%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.88%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.80%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.49%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.30%	99.23%
CHEMBL1902	P62942	FK506-binding protein 1A	85.46%	97.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.26%	97.25%
CHEMBL2581	P07339	Cathepsin D	84.61%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.19%	96.38%

Plants that contains it

• Abies chensiensis

Cross-Links

• PubChem: 44179501
• LOTUS: LTS0220372
• wikiData: Q104944565