Pestalpolyol D

Details

• Internal ID: f3a8ca12-daba-41fc-a603-d203f9794735
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: (6S,7S,10S,11S,14S,15S,18R,19R,20S,22S)-7,11,15,19-tetrahydroxy-4,6,8,10,12,14,16,18,20,22-decamethyltetracosa-4,8,12,16-tetraen-3-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)CC)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)CC)O)O)O)O
• InChI: InChI=1S/C34H60O5/c1-13-20(3)15-22(5)31(36)24(7)17-26(9)33(38)28(11)19-29(12)34(39)27(10)18-25(8)32(37)23(6)16-21(4)30(35)14-2/h16-20,22-24,27-28,31-34,36-39H,13-15H2,1-12H3/t20-,22-,23-,24+,27-,28-,31+,32-,33+,34-/m0/s1
• InChI Key: QDUZZGYQNVQPPB-NIBRYMIHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₆₀O₅
• Molecular Weight: 548.80 g/mol
• Exact Mass: 548.44407501 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 7.50
• Atomic LogP (AlogP): 6.81
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9883	98.83%
Caco-2	-	0.8005	80.05%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5718	57.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8571	85.71%
OATP1B3 inhibitior	+	0.9486	94.86%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	+	0.6130	61.30%
P-glycoprotein substrate	-	0.7683	76.83%
CYP3A4 substrate	-	0.5183	51.83%
CYP2C9 substrate	-	0.7735	77.35%
CYP2D6 substrate	-	0.8566	85.66%
CYP3A4 inhibition	-	0.7500	75.00%
CYP2C9 inhibition	-	0.8656	86.56%
CYP2C19 inhibition	-	0.8638	86.38%
CYP2D6 inhibition	-	0.8911	89.11%
CYP1A2 inhibition	-	0.8355	83.55%
CYP2C8 inhibition	-	0.8261	82.61%
CYP inhibitory promiscuity	-	0.7316	73.16%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5623	56.23%
Carcinogenicity (trinary)	Non-required	0.6470	64.70%
Eye corrosion	-	0.8331	83.31%
Eye irritation	-	0.9287	92.87%
Skin irritation	-	0.6178	61.78%
Skin corrosion	-	0.8747	87.47%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4508	45.08%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6675	66.75%
skin sensitisation	+	0.5974	59.74%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.9000	90.00%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.7013	70.13%
Acute Oral Toxicity (c)	III	0.7947	79.47%
Estrogen receptor binding	+	0.6759	67.59%
Androgen receptor binding	+	0.5650	56.50%
Thyroid receptor binding	+	0.5155	51.55%
Glucocorticoid receptor binding	+	0.6224	62.24%
Aromatase binding	+	0.5452	54.52%
PPAR gamma	+	0.5377	53.77%
Honey bee toxicity	-	0.8813	88.13%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.8790	87.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.98%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.09%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.71%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.74%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.89%	85.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.58%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.01%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.65%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.74%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.56%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	81.37%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586236
• LOTUS: LTS0270420
• wikiData: Q77501974