8a-(hydroxymethyl)-14-methoxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol

Details

• Internal ID: 292e0563-2da3-4b9c-ac18-0de362e41353
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 8a-(hydroxymethyl)-14-methoxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
• SMILES (Canonical): CC1CCC2(CCC3(C(=CC(C4C3(CCC5C4(CCC(C5(C)C)O)C)C)OC)C2C1C)C)CO
• SMILES (Isomeric): CC1CCC2(CCC3(C(=CC(C4C3(CCC5C4(CCC(C5(C)C)O)C)C)OC)C2C1C)C)CO
• InChI: InChI=1S/C31H52O3/c1-19-9-14-31(18-32)16-15-29(6)21(25(31)20(19)2)17-22(34-8)26-28(5)12-11-24(33)27(3,4)23(28)10-13-30(26,29)7/h17,19-20,22-26,32-33H,9-16,18H2,1-8H3
• InChI Key: BZHBMESYYDSPNS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₂O₃
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.39164552 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 6.62
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.5393	53.93%
Blood Brain Barrier	+	0.6135	61.35%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7783	77.83%
OATP2B1 inhibitior	-	0.7159	71.59%
OATP1B1 inhibitior	+	0.8623	86.23%
OATP1B3 inhibitior	+	0.9472	94.72%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5926	59.26%
BSEP inhibitior	+	0.7105	71.05%
P-glycoprotein inhibitior	-	0.7764	77.64%
P-glycoprotein substrate	-	0.7138	71.38%
CYP3A4 substrate	+	0.7034	70.34%
CYP2C9 substrate	-	0.6197	61.97%
CYP2D6 substrate	-	0.7345	73.45%
CYP3A4 inhibition	-	0.7004	70.04%
CYP2C9 inhibition	-	0.7500	75.00%
CYP2C19 inhibition	-	0.7922	79.22%
CYP2D6 inhibition	-	0.9196	91.96%
CYP1A2 inhibition	-	0.8272	82.72%
CYP2C8 inhibition	-	0.5758	57.58%
CYP inhibitory promiscuity	-	0.7267	72.67%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6816	68.16%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9333	93.33%
Skin irritation	-	0.6966	69.66%
Skin corrosion	-	0.9680	96.80%
Ames mutagenesis	-	0.7877	78.77%
Human Ether-a-go-go-Related Gene inhibition	+	0.6998	69.98%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.7500	75.00%
skin sensitisation	-	0.7313	73.13%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7645	76.45%
Acute Oral Toxicity (c)	III	0.7113	71.13%
Estrogen receptor binding	+	0.7256	72.56%
Androgen receptor binding	+	0.7348	73.48%
Thyroid receptor binding	+	0.6362	63.62%
Glucocorticoid receptor binding	+	0.7606	76.06%
Aromatase binding	+	0.7003	70.03%
PPAR gamma	-	0.4885	48.85%
Honey bee toxicity	-	0.7872	78.72%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9590	95.90%

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	97.14%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.41%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.31%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.97%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	85.19%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.28%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.87%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.46%	94.45%
CHEMBL2581	P07339	Cathepsin D	82.45%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.40%	82.69%

Plants that contains it

• Microtropis fokienensis

Cross-Links

• PubChem: 73172703
• LOTUS: LTS0264027
• wikiData: Q104950456