[(1S,6R,7R,8S,11R,12S,15S,16R,19S,21R)-7-formyl-19-methoxy-1,7,11,16,20,20-hexamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] acetate

Details

• Internal ID: cc012861-bcd3-421f-9887-73df3f5be08c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(1S,6R,7R,8S,11R,12S,15S,16R,19S,21R)-7-formyl-19-methoxy-1,7,11,16,20,20-hexamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] acetate
• InChI: InChI=1S/C33H52O4/c1-21(35)37-28-15-17-31(5)23-10-12-25-30(4,19-22(23)9-11-26(31)33(28,7)20-34)16-13-24-29(2,3)27(36-8)14-18-32(24,25)6/h9,20,23-28H,10-19H2,1-8H3/t23-,24-,25-,26+,27-,28-,30-,31+,32-,33+/m0/s1
• InChI Key: UNQSEULMISZTOV-QNUOLQLWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₂O₄
• Molecular Weight: 512.80 g/mol
• Exact Mass: 512.38656014 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 7.54
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	-	0.6435	64.35%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8196	81.96%
OATP2B1 inhibitior	-	0.7186	71.86%
OATP1B1 inhibitior	+	0.8361	83.61%
OATP1B3 inhibitior	+	0.9264	92.64%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9155	91.55%
P-glycoprotein inhibitior	+	0.7286	72.86%
P-glycoprotein substrate	-	0.6722	67.22%
CYP3A4 substrate	+	0.6883	68.83%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8602	86.02%
CYP3A4 inhibition	-	0.7881	78.81%
CYP2C9 inhibition	-	0.7016	70.16%
CYP2C19 inhibition	-	0.7964	79.64%
CYP2D6 inhibition	-	0.9628	96.28%
CYP1A2 inhibition	-	0.7473	74.73%
CYP2C8 inhibition	+	0.5229	52.29%
CYP inhibitory promiscuity	-	0.9282	92.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8863	88.63%
Carcinogenicity (trinary)	Non-required	0.6212	62.12%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9293	92.93%
Skin irritation	-	0.5974	59.74%
Skin corrosion	-	0.9653	96.53%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8433	84.33%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.6709	67.09%
skin sensitisation	-	0.7055	70.55%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.4519	45.19%
Acute Oral Toxicity (c)	III	0.5844	58.44%
Estrogen receptor binding	+	0.7329	73.29%
Androgen receptor binding	+	0.6675	66.75%
Thyroid receptor binding	+	0.5368	53.68%
Glucocorticoid receptor binding	+	0.6983	69.83%
Aromatase binding	+	0.5944	59.44%
PPAR gamma	+	0.6169	61.69%
Honey bee toxicity	-	0.6295	62.95%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9972	99.72%

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	97.56%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.11%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.13%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.68%	85.30%
CHEMBL4040	P28482	MAP kinase ERK2	89.39%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.19%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.11%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.66%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.99%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.75%	92.94%
CHEMBL1937	Q92769	Histone deacetylase 2	83.23%	94.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.25%	93.00%
CHEMBL5028	O14672	ADAM10	82.16%	97.50%

Plants that contains it

• Pinus armandii

Cross-Links

• PubChem: 162887307
• LOTUS: LTS0259173
• wikiData: Q105276104