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

Details

• Internal ID: ba25de5f-71e7-454b-840a-423e0b113992
• 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-3,8,9-triol
• SMILES (Canonical): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1)O)C)O)C)C)(C)C)O)C)C
• SMILES (Isomeric): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1)O)C)O)C)C)(C)C)O)C)C
• InChI: InChI=1S/C30H50O3/c1-25(2)15-19-18-9-10-21-27(5)13-12-22(31)26(3,4)20(27)11-14-28(21,6)29(18,7)17-24(33)30(19,8)23(32)16-25/h9,19-24,31-33H,10-17H2,1-8H3
• InChI Key: XKEJRQUGEGABDW-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	+	0.9947	99.47%
Caco-2	+	0.5126	51.26%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5977	59.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9466	94.66%
OATP1B3 inhibitior	+	0.9341	93.41%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.7490	74.90%
P-glycoprotein inhibitior	-	0.8303	83.03%
P-glycoprotein substrate	-	0.8905	89.05%
CYP3A4 substrate	+	0.6277	62.77%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.7040	70.40%
CYP3A4 inhibition	-	0.8254	82.54%
CYP2C9 inhibition	-	0.8147	81.47%
CYP2C19 inhibition	-	0.7913	79.13%
CYP2D6 inhibition	-	0.9367	93.67%
CYP1A2 inhibition	-	0.8544	85.44%
CYP2C8 inhibition	-	0.6767	67.67%
CYP inhibitory promiscuity	-	0.7645	76.45%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5619	56.19%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.8970	89.70%
Skin irritation	+	0.5210	52.10%
Skin corrosion	-	0.9433	94.33%
Ames mutagenesis	-	0.8718	87.18%
Human Ether-a-go-go-Related Gene inhibition	-	0.4053	40.53%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.5752	57.52%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7703	77.03%
Acute Oral Toxicity (c)	I	0.6629	66.29%
Estrogen receptor binding	+	0.7785	77.85%
Androgen receptor binding	+	0.6590	65.90%
Thyroid receptor binding	+	0.6733	67.33%
Glucocorticoid receptor binding	+	0.7843	78.43%
Aromatase binding	+	0.6756	67.56%
PPAR gamma	+	0.5792	57.92%
Honey bee toxicity	-	0.8633	86.33%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9852	98.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.22%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.61%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.72%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.25%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.02%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.62%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.55%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.86%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.85%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.83%	94.45%

Plants that contains it

• Polaskia chichipe

Cross-Links

• PubChem: 163083314
• LOTUS: LTS0123416
• wikiData: Q105329444