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

Details

• Internal ID: ecaa8c8d-f6a3-4c52-b7de-0e49dfa0d9f4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,10-diol
• SMILES (Canonical): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C)C)C)(C)C)O)C)C
• SMILES (Isomeric): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C)C)C)(C)C)O)C)C
• InChI: InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)18-24(25)32/h9,20-24,31-32H,10-18H2,1-8H3
• InChI Key: WHHOPDNTBNVTMJ-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: 7.60
• Atomic LogP (AlogP): 7.14
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

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	-	0.5393	53.93%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6471	64.71%
OATP2B1 inhibitior	-	0.7216	72.16%
OATP1B1 inhibitior	+	0.9287	92.87%
OATP1B3 inhibitior	+	0.9785	97.85%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.7236	72.36%
P-glycoprotein inhibitior	-	0.8189	81.89%
P-glycoprotein substrate	-	0.8898	88.98%
CYP3A4 substrate	+	0.6455	64.55%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.7040	70.40%
CYP3A4 inhibition	-	0.8447	84.47%
CYP2C9 inhibition	-	0.8956	89.56%
CYP2C19 inhibition	-	0.7488	74.88%
CYP2D6 inhibition	-	0.9329	93.29%
CYP1A2 inhibition	-	0.8284	82.84%
CYP2C8 inhibition	-	0.6106	61.06%
CYP inhibitory promiscuity	-	0.7366	73.66%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5728	57.28%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9246	92.46%
Skin irritation	+	0.5288	52.88%
Skin corrosion	-	0.9638	96.38%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4679	46.79%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	+	0.6026	60.26%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7533	75.33%
Acute Oral Toxicity (c)	III	0.8426	84.26%
Estrogen receptor binding	+	0.7820	78.20%
Androgen receptor binding	+	0.6617	66.17%
Thyroid receptor binding	+	0.6373	63.73%
Glucocorticoid receptor binding	+	0.8435	84.35%
Aromatase binding	+	0.7016	70.16%
PPAR gamma	+	0.5538	55.38%
Honey bee toxicity	-	0.8623	86.23%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9849	98.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	98.82%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.83%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.66%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.56%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.92%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.30%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.15%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.48%	95.89%
CHEMBL1871	P10275	Androgen Receptor	82.66%	96.43%
CHEMBL1937	Q92769	Histone deacetylase 2	81.41%	94.75%

Plants that contains it

• Glycyrrhiza yunnanensis
• Semialarium mexicanum

Cross-Links

• PubChem: 5317775
• NPASS: NPC311428
• LOTUS: LTS0071457
• wikiData: Q105305322