(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

Details

• Internal ID: 2f0e6726-69f9-4a45-9aa7-dab4a1b8dace
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: (1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
• SMILES (Canonical): CCC(C=CC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5C)O)C)C)C(C)C
• SMILES (Isomeric): CCC(/C=C/[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@H]5C)O)C)C)C(C)C
• InChI: InChI=1S/C31H52O/c1-8-23(20(2)3)10-9-21(4)24-13-15-29(7)27-12-11-25-22(5)26(32)14-16-30(25)19-31(27,30)18-17-28(24,29)6/h9-10,20-27,32H,8,11-19H2,1-7H3/b10-9+/t21-,22+,23?,24-,25+,26+,27+,28-,29+,30-,31+/m1/s1
• InChI Key: DZYLEXLFGRVCHE-UAJIMVFVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₂O
• Molecular Weight: 440.70 g/mol
• Exact Mass: 440.401816278 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 9.80
• Atomic LogP (AlogP): 8.27
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.5396	53.96%
OATP2B1 inhibitior	-	0.5810	58.10%
OATP1B1 inhibitior	+	0.8496	84.96%
OATP1B3 inhibitior	+	0.9600	96.00%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6724	67.24%
P-glycoprotein inhibitior	-	0.5511	55.11%
P-glycoprotein substrate	-	0.5400	54.00%
CYP3A4 substrate	+	0.6307	63.07%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	-	0.7060	70.60%
CYP3A4 inhibition	-	0.8262	82.62%
CYP2C9 inhibition	-	0.6601	66.01%
CYP2C19 inhibition	-	0.6910	69.10%
CYP2D6 inhibition	-	0.9389	93.89%
CYP1A2 inhibition	-	0.6442	64.42%
CYP2C8 inhibition	-	0.6608	66.08%
CYP inhibitory promiscuity	-	0.5742	57.42%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6618	66.18%
Eye corrosion	-	0.9814	98.14%
Eye irritation	-	0.9293	92.93%
Skin irritation	+	0.5092	50.92%
Skin corrosion	-	0.9261	92.61%
Ames mutagenesis	-	0.6982	69.82%
Human Ether-a-go-go-Related Gene inhibition	+	0.7206	72.06%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6906	69.06%
skin sensitisation	+	0.5619	56.19%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.8913	89.13%
Acute Oral Toxicity (c)	III	0.6729	67.29%
Estrogen receptor binding	+	0.8496	84.96%
Androgen receptor binding	+	0.7471	74.71%
Thyroid receptor binding	+	0.6224	62.24%
Glucocorticoid receptor binding	+	0.7608	76.08%
Aromatase binding	+	0.6419	64.19%
PPAR gamma	+	0.6016	60.16%
Honey bee toxicity	-	0.7738	77.38%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9901	99.01%

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	99.34%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.51%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	95.10%	90.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.15%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.96%	91.11%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.07%	92.86%
CHEMBL236	P41143	Delta opioid receptor	89.90%	99.35%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.36%	96.38%
CHEMBL2581	P07339	Cathepsin D	88.06%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.95%	90.24%
CHEMBL5203	P33316	dUTP pyrophosphatase	87.84%	99.18%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.80%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	86.56%	94.75%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.94%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	85.73%	97.79%
CHEMBL268	P43235	Cathepsin K	84.84%	96.85%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.17%	96.77%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	84.14%	99.17%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.14%	95.58%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	83.73%	97.31%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.50%	97.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.07%	96.95%
CHEMBL3837	P07711	Cathepsin L	82.72%	96.61%
CHEMBL206	P03372	Estrogen receptor alpha	82.32%	97.64%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.19%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.18%	98.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.85%	93.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.23%	82.69%

Plants that contains it

• Nervilia plicata

Cross-Links

• PubChem: 101614317
• LOTUS: LTS0152421
• wikiData: Q104394384