2,2,4a,6a,6b,9,9,12a-Octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,10,13-triol

Details

• Internal ID: a70bc07a-cedb-4bc4-8e87-894fea54a823
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,10,13-triol
• SMILES (Canonical): CC1(CC2C3=CC(C4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C)C)C)(C)C)O)C)O)C
• SMILES (Isomeric): CC1(CC2C3=CC(C4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C)C)C)(C)C)O)C)O)C
• InChI: InChI=1S/C30H50O3/c1-25(2)16-19-18-15-20(31)24-28(6)11-10-22(32)26(3,4)21(28)9-12-30(24,8)29(18,7)14-13-27(19,5)17-23(25)33/h15,19-24,31-33H,9-14,16-17H2,1-8H3
• InChI Key: BSJXGLKBHBMAEV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₃
• Molecular Weight: 458.70 g/mol
• Exact Mass: 458.37599545 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 6.11
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	-	0.5737	57.37%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7238	72.38%
OATP2B1 inhibitior	-	0.7183	71.83%
OATP1B1 inhibitior	+	0.8416	84.16%
OATP1B3 inhibitior	+	0.9792	97.92%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.5767	57.67%
P-glycoprotein inhibitior	-	0.8006	80.06%
P-glycoprotein substrate	-	0.8384	83.84%
CYP3A4 substrate	+	0.6622	66.22%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.7040	70.40%
CYP3A4 inhibition	-	0.8073	80.73%
CYP2C9 inhibition	-	0.9031	90.31%
CYP2C19 inhibition	-	0.8580	85.80%
CYP2D6 inhibition	-	0.9396	93.96%
CYP1A2 inhibition	-	0.9001	90.01%
CYP2C8 inhibition	-	0.6353	63.53%
CYP inhibitory promiscuity	-	0.7807	78.07%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5896	58.96%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.9313	93.13%
Skin irritation	+	0.5414	54.14%
Skin corrosion	-	0.9614	96.14%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.6165	61.65%
skin sensitisation	+	0.5548	55.48%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6715	67.15%
Acute Oral Toxicity (c)	III	0.7795	77.95%
Estrogen receptor binding	+	0.7911	79.11%
Androgen receptor binding	+	0.6882	68.82%
Thyroid receptor binding	+	0.6237	62.37%
Glucocorticoid receptor binding	+	0.8065	80.65%
Aromatase binding	+	0.6869	68.69%
PPAR gamma	+	0.5370	53.70%
Honey bee toxicity	-	0.8211	82.11%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9897	98.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	98.74%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.86%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.01%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.27%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.86%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.04%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.62%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.01%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.94%	92.94%
CHEMBL1871	P10275	Androgen Receptor	82.92%	96.43%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.33%	94.78%

Plants that contains it

• Salvia kronenburgii
• Salvia nemorosa
• Semialarium mexicanum

Cross-Links

• PubChem: 74323912
• LOTUS: LTS0262922
• wikiData: Q104945270