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

Details

• Internal ID: a77cc10e-f7bf-463f-86ff-9ad145a451d0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 4,4,6a,6b,11,12,14a,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14-tetradecahydropicene-3,8a-diol
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4(C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C2C1C)C)O
• SMILES (Isomeric): CC1CCC2(CCC3(C(=CCC4(C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C2C1C)C)O
• InChI: InChI=1S/C30H50O2/c1-19-9-16-30(32)18-17-26(5)21(24(30)20(19)2)10-14-29(8)27(6)13-12-23(31)25(3,4)22(27)11-15-28(26,29)7/h10,19-20,22-24,31-32H,9,11-18H2,1-8H3
• InChI Key: SYFNOXYZEIYOSE-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: 7.20
• 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	+	0.5637	56.37%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6471	64.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9197	91.97%
OATP1B3 inhibitior	+	0.9785	97.85%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.7781	77.81%
P-glycoprotein inhibitior	-	0.8135	81.35%
P-glycoprotein substrate	-	0.7145	71.45%
CYP3A4 substrate	+	0.6481	64.81%
CYP2C9 substrate	-	0.5796	57.96%
CYP2D6 substrate	-	0.7476	74.76%
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	+	0.4803	48.03%
CYP inhibitory promiscuity	-	0.7366	73.66%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5728	57.28%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9400	94.00%
Skin irritation	+	0.5288	52.88%
Skin corrosion	-	0.9638	96.38%
Ames mutagenesis	-	0.7993	79.93%
Human Ether-a-go-go-Related Gene inhibition	-	0.4024	40.24%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5510	55.10%
skin sensitisation	+	0.6026	60.26%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7922	79.22%
Acute Oral Toxicity (c)	III	0.8426	84.26%
Estrogen receptor binding	+	0.7368	73.68%
Androgen receptor binding	+	0.7608	76.08%
Thyroid receptor binding	+	0.6395	63.95%
Glucocorticoid receptor binding	+	0.7784	77.84%
Aromatase binding	+	0.7159	71.59%
PPAR gamma	+	0.5372	53.72%
Honey bee toxicity	-	0.8645	86.45%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.58%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.84%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.70%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.04%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.07%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.94%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.20%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.85%	82.69%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.31%	85.30%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.15%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.11%	89.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.48%	95.89%

Plants that contains it

• Nuxia sphaerocephala

Cross-Links

• PubChem: 163001635
• LOTUS: LTS0117168
• wikiData: Q105263557