8a-(Hydroxymethyl)-4,4,6a,6b,11,12a,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,14,14a-tetradecahydropicen-3-ol

Details

• Internal ID: c17d3b80-179b-487b-8add-137fe7517049
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 8a-(hydroxymethyl)-4,4,6a,6b,11,12a,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,14,14a-tetradecahydropicen-3-ol
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2(C1)C)C)CO
• SMILES (Isomeric): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2(C1)C)C)CO
• InChI: InChI=1S/C30H50O2/c1-20-10-15-30(19-31)17-16-28(6)23(29(30,7)18-20)9-8-22-26(4)13-12-24(32)25(2,3)21(26)11-14-27(22,28)5/h9,20-22,24,31-32H,8,10-19H2,1-7H3
• InChI Key: SGBQNBOEQIZCQO-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: 7.70
• Atomic LogP (AlogP): 7.14
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.6235	62.35%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6394	63.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8944	89.44%
OATP1B3 inhibitior	+	0.9645	96.45%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5635	56.35%
BSEP inhibitior	+	0.8360	83.60%
P-glycoprotein inhibitior	-	0.8509	85.09%
P-glycoprotein substrate	-	0.7871	78.71%
CYP3A4 substrate	+	0.6628	66.28%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7222	72.22%
CYP3A4 inhibition	-	0.8016	80.16%
CYP2C9 inhibition	-	0.8893	88.93%
CYP2C19 inhibition	-	0.8457	84.57%
CYP2D6 inhibition	-	0.9156	91.56%
CYP1A2 inhibition	-	0.8632	86.32%
CYP2C8 inhibition	-	0.5578	55.78%
CYP inhibitory promiscuity	-	0.6829	68.29%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6559	65.59%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.9027	90.27%
Skin irritation	-	0.6560	65.60%
Skin corrosion	-	0.9692	96.92%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3972	39.72%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.7698	76.98%
skin sensitisation	-	0.6103	61.03%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6768	67.68%
Acute Oral Toxicity (c)	III	0.8142	81.42%
Estrogen receptor binding	+	0.7739	77.39%
Androgen receptor binding	+	0.7109	71.09%
Thyroid receptor binding	+	0.6842	68.42%
Glucocorticoid receptor binding	+	0.8073	80.73%
Aromatase binding	+	0.6859	68.59%
PPAR gamma	+	0.5398	53.98%
Honey bee toxicity	-	0.8281	82.81%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9677	96.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	95.20%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.63%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.07%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.22%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.31%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.05%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.48%	95.89%
CHEMBL2581	P07339	Cathepsin D	83.40%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.43%	95.50%

Plants that contains it

• Crataegus pinnatifida

Cross-Links

• PubChem: 162965475
• LOTUS: LTS0130990
• wikiData: Q105252222