CID 14313590

Details

• Internal ID: 6d8aeaa0-8aa4-46ae-b8fb-19f6b49cfd5c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: 15-(5-hydroxy-6-methylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
• SMILES (Canonical): CC(CCC(C(=C)C)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
• SMILES (Isomeric): CC(CCC(C(=C)C)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
• InChI: InChI=1S/C30H50O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h20-25,31-32H,1,8-18H2,2-7H3
• InChI Key: MHGLNDDJLDJDBG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₂
• Molecular Weight: 442.70 g/mol
• Exact Mass: 442.381080833 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.60
• Atomic LogP (AlogP): 7.14
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• 10388-48-4
• Compound NP-019471
• CHEBI:181818
• Cycloart-25-ene-3|A,24-diol
• AKOS040738206
• NCGC00385747-01!
• (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3.0^{3,8.0^{12,16]octadecan-6-ol
• 15-(5-hydroxy-6-methylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	-	0.5551	55.51%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.4630	46.30%
OATP2B1 inhibitior	-	0.5762	57.62%
OATP1B1 inhibitior	+	0.8967	89.67%
OATP1B3 inhibitior	+	0.9086	90.86%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.6311	63.11%
P-glycoprotein inhibitior	-	0.7028	70.28%
P-glycoprotein substrate	-	0.6469	64.69%
CYP3A4 substrate	+	0.6419	64.19%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.6829	68.29%
CYP3A4 inhibition	-	0.8029	80.29%
CYP2C9 inhibition	-	0.8126	81.26%
CYP2C19 inhibition	-	0.7380	73.80%
CYP2D6 inhibition	-	0.9382	93.82%
CYP1A2 inhibition	-	0.7885	78.85%
CYP2C8 inhibition	-	0.7657	76.57%
CYP inhibitory promiscuity	-	0.5608	56.08%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6392	63.92%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9331	93.31%
Skin irritation	-	0.5346	53.46%
Skin corrosion	-	0.9451	94.51%
Ames mutagenesis	-	0.7637	76.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6421	64.21%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6593	65.93%
skin sensitisation	+	0.4818	48.18%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.6854	68.54%
Acute Oral Toxicity (c)	III	0.4308	43.08%
Estrogen receptor binding	+	0.7096	70.96%
Androgen receptor binding	+	0.7446	74.46%
Thyroid receptor binding	+	0.6456	64.56%
Glucocorticoid receptor binding	+	0.7748	77.48%
Aromatase binding	+	0.7629	76.29%
PPAR gamma	+	0.5945	59.45%
Honey bee toxicity	-	0.7165	71.65%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9936	99.36%

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	97.71%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.03%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.56%	91.11%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	92.03%	95.58%
CHEMBL2581	P07339	Cathepsin D	90.82%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.21%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.06%	94.45%
CHEMBL233	P35372	Mu opioid receptor	90.00%	97.93%
CHEMBL240	Q12809	HERG	87.81%	89.76%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.63%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.22%	96.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.66%	92.86%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.32%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.69%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.25%	95.89%
CHEMBL237	P41145	Kappa opioid receptor	82.33%	98.10%
CHEMBL1937	Q92769	Histone deacetylase 2	82.29%	94.75%
CHEMBL2996	Q05655	Protein kinase C delta	81.86%	97.79%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.70%	98.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.37%	93.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.79%	94.78%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.52%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.44%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.35%	95.50%
CHEMBL2514	O95665	Neurotensin receptor 2	80.23%	100.00%

Plants that contains it

• Artocarpus altilis
• Artocarpus heterophyllus
• Dysoxylum malabaricum
• Eupatorium fortunei
• Euphorbia aleppica
• Euphorbia bungei
• Euphorbia cyparissias
• Euphorbia myrsinites
• Euphorbia pulcherrima
• Euphorbia retusa
• Euphorbia sessiliflora
• Euphorbia tortilis
• Euphorbia trigona
• Ficus pumila
• Garcinia subelliptica
• Plumeria rubra
• Polygonatum odoratum
• Sideritis discolor

Cross-Links

• PubChem: 14313590
• LOTUS: LTS0049555
• wikiData: Q105163803