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CAS 162857-78-5 polygalaxanthone III molecular structure lightbox
CAS RN: 162857-78-5

polygalaxanthone III

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260128 100mg In stock Shanghai Inquiry
Batchno.20250208 10mg In stock Shanghai Inquiry
Batchno.20260615 250mg Out of stock Inquiry
Batchno.20250211 50mg In stock Shanghai Inquiry
Batchno.20260613 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS162857-78-5
  • Purity/Analytical Methods: >99.0%
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162857-78-5 / 2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-1,3,6-trihydroxy-7-methoxyxanthen-9-one

Standard CAS: 162857-78-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
162857-78-5
Multi CAS
No
Molecular Formula
C25H28O15
Molecular Weight
568.500000
Exact Mass
568.142820
SMILES
COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O)O)O
InChI
InChI=1S/C25H28O15/c1-36-12-2-8-11(3-9(12)27)39-13-4-10(28)15(19(31)16(13)17(8)29)22-21(33)20(32)18(30)14(40-22)5-37-24-23(34)25(35,6-26)7-38-24/h2-4,14,18,20-24,26-28,30-35H,5-7H2,1H3/t14-,18-,20+,21-,22+,23+,24-,25-/m1/s1
InChIKey
LLJUCXMVRPAONX-AYATVRNWSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
14
Fraction Csp3
0.48
Rotatable bonds
6
H-bond acceptors
15
H-bond donors
9
Molar refractivity
130.91
TPSA
249.2

LogP / Solubility

WLOGP
-1.95
MLOGP
-1.67
XLogP3
-1.8
Consensus LogP
-1.81
Log S (ESOL)
-2
Class (ESOL)
Soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.57

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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