Pestalpolyol C

Details

• Internal ID: ff4d914b-b0e7-4df1-8f99-f2f993298ad1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: (3E,5S,6S,7E,9S,10S,11E,13S,14S,15E,17R,18R,19S,21S)-6,10,14,18-tetrahydroxy-3,5,7,9,11,13,15,17,19,21-decamethyltricosa-3,7,11,15-tetraen-2-one
• SMILES (Canonical): CCC(C)CC(C)C(C(C)C=C(C)C(C(C)C=C(C)C(C(C)C=C(C)C(C(C)C=C(C)C(=O)C)O)O)O)O
• SMILES (Isomeric): CC[C@H](C)C[C@H](C)[C@H]([C@H](C)/C=C(\C)/[C@H]([C@@H](C)/C=C(\C)/[C@H]([C@@H](C)/C=C(\C)/[C@H]([C@@H](C)/C=C(\C)/C(=O)C)O)O)O)O
• InChI: InChI=1S/C33H58O5/c1-13-19(2)14-21(4)30(35)23(6)16-25(8)32(37)27(10)18-28(11)33(38)26(9)17-24(7)31(36)22(5)15-20(3)29(12)34/h15-19,21-23,26-27,30-33,35-38H,13-14H2,1-12H3/b20-15+,24-17+,25-16+,28-18+/t19-,21-,22-,23+,26-,27-,30+,31-,32+,33-/m0/s1
• InChI Key: JRHOHMAJDUWMNY-OVNCBTQESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₈O₅
• Molecular Weight: 534.80 g/mol
• Exact Mass: 534.42842495 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 7.00
• Atomic LogP (AlogP): 6.42
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9890	98.90%
Caco-2	-	0.8021	80.21%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5224	52.24%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.8597	85.97%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5450	54.50%
P-glycoprotein inhibitior	+	0.5913	59.13%
P-glycoprotein substrate	-	0.7661	76.61%
CYP3A4 substrate	-	0.5235	52.35%
CYP2C9 substrate	-	0.7735	77.35%
CYP2D6 substrate	-	0.8566	85.66%
CYP3A4 inhibition	-	0.8088	80.88%
CYP2C9 inhibition	-	0.8145	81.45%
CYP2C19 inhibition	-	0.8579	85.79%
CYP2D6 inhibition	-	0.8705	87.05%
CYP1A2 inhibition	-	0.8419	84.19%
CYP2C8 inhibition	-	0.9046	90.46%
CYP inhibitory promiscuity	-	0.6605	66.05%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5023	50.23%
Carcinogenicity (trinary)	Non-required	0.6325	63.25%
Eye corrosion	-	0.8294	82.94%
Eye irritation	-	0.9184	91.84%
Skin irritation	-	0.5612	56.12%
Skin corrosion	-	0.8232	82.32%
Ames mutagenesis	-	0.5537	55.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4532	45.32%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6925	69.25%
skin sensitisation	+	0.6525	65.25%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.8778	87.78%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6001	60.01%
Acute Oral Toxicity (c)	III	0.7812	78.12%
Estrogen receptor binding	+	0.6618	66.18%
Androgen receptor binding	+	0.5268	52.68%
Thyroid receptor binding	+	0.5214	52.14%
Glucocorticoid receptor binding	+	0.5929	59.29%
Aromatase binding	+	0.5286	52.86%
PPAR gamma	+	0.5295	52.95%
Honey bee toxicity	-	0.8870	88.70%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	+	0.9418	94.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.57%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.80%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.95%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.34%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.57%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.79%	97.21%
CHEMBL221	P23219	Cyclooxygenase-1	85.10%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.05%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	83.37%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.11%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.32%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586699
• LOTUS: LTS0194547
• wikiData: Q77512503