15-(5,6-Dihydroxy-6-methylheptan-2-yl)-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

Details

• Internal ID: 7e7cc361-7489-4f3e-912b-404695d64cd3
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: 15-(5,6-dihydroxy-6-methylheptan-2-yl)-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
• SMILES (Canonical): CC(CCC(C(C)(C)O)O)C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C)O
• SMILES (Isomeric): CC(CCC(C(C)(C)O)O)C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C)O
• InChI: InChI=1S/C30H50O4/c1-18(8-11-23(33)26(4,5)34)24-19(31)16-28(7)21-10-9-20-25(2,3)22(32)12-13-29(20)17-30(21,29)15-14-27(24,28)6/h18-21,23-24,31,33-34H,8-17H2,1-7H3
• InChI Key: AHOBTXNYSMZYDP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₄
• Molecular Weight: 474.70 g/mol
• Exact Mass: 474.37091007 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 5.51
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9840	98.40%
Caco-2	-	0.5468	54.68%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7612	76.12%
OATP2B1 inhibitior	-	0.5787	57.87%
OATP1B1 inhibitior	+	0.8839	88.39%
OATP1B3 inhibitior	+	0.9583	95.83%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.4797	47.97%
P-glycoprotein inhibitior	-	0.6612	66.12%
P-glycoprotein substrate	-	0.6421	64.21%
CYP3A4 substrate	+	0.6448	64.48%
CYP2C9 substrate	-	0.8324	83.24%
CYP2D6 substrate	-	0.7891	78.91%
CYP3A4 inhibition	-	0.7412	74.12%
CYP2C9 inhibition	-	0.7455	74.55%
CYP2C19 inhibition	-	0.8036	80.36%
CYP2D6 inhibition	-	0.9615	96.15%
CYP1A2 inhibition	-	0.7623	76.23%
CYP2C8 inhibition	-	0.7262	72.62%
CYP inhibitory promiscuity	-	0.9461	94.61%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7405	74.05%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9433	94.33%
Skin irritation	+	0.5572	55.72%
Skin corrosion	-	0.9321	93.21%
Ames mutagenesis	-	0.6732	67.32%
Human Ether-a-go-go-Related Gene inhibition	-	0.4080	40.80%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.7350	73.50%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.7913	79.13%
Acute Oral Toxicity (c)	III	0.6010	60.10%
Estrogen receptor binding	+	0.7442	74.42%
Androgen receptor binding	+	0.7463	74.63%
Thyroid receptor binding	+	0.6621	66.21%
Glucocorticoid receptor binding	+	0.7597	75.97%
Aromatase binding	+	0.7556	75.56%
PPAR gamma	+	0.5420	54.20%
Honey bee toxicity	-	0.7927	79.27%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9797	97.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.29%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.84%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.65%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.45%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.14%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	92.57%	94.75%
CHEMBL284	P27487	Dipeptidyl peptidase IV	92.14%	95.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.42%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.93%	94.45%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	86.41%	94.78%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.32%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.81%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.52%	95.56%
CHEMBL1902	P62942	FK506-binding protein 1A	85.35%	97.05%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.07%	82.69%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.51%	92.88%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.23%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.77%	90.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.99%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.27%	85.14%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.85%	90.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.54%	95.89%

Plants that contains it

• Parthenium argentatum

Cross-Links

• PubChem: 14527166
• LOTUS: LTS0011551
• wikiData: Q104912355